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CHEMDIV-ZINC04793854

 MMsINC code: MMs00957041
Type: Neutral
Formula: C31H33N5O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ccccc1N1CCN(CC1)C)c1c2c(n(c1)C
)cccc2
InChI:   InChI=1/C31H33N5O2/c1-33-16-18-36(19-17-33)27-15-9-7-13-25(27)32-30(37)28-22-11-4-5-12-23(22)31(38)35(3)29(28)24-20-34(2)26-14-8-6-10-21(24)26/h4-15,20,28-29H,16-19H2,1-3H3,(H,32,37)/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.638 g/mol  logS: -5.40583  SlogP: 4.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205669  Sterimol/B1: 5.25778  Sterimol/B2: 5.52383  Sterimol/B3: 5.74388
  Sterimol/B4: 7.47899  Sterimol/L: 16.5322 
 
 Surface and Volume Properties
  Accessible surface: 808.499  Positive charged surface: 577.597  Negative charged surface: 226.722  Volume: 500.375
  Hydrophobic surface: 753.549  Hydrophilic surface: 54.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957042
CHEMDIV-ZINC04793854