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CHEMDIV-ZINC06803167

 MMsINC code: MMs01030309
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N(c2n(-c3c1cccc3)c(nn2)CCC(=O)NC1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C23H31N5O2/c1-15(2)14-27-22(30)18-6-4-5-7-19(18)28-20(25-26-23(27)28)12-13-21(29)24-17-10-8-16(3)9-11-17/h4-7,15-17H,8-14H2,1-3H3,(H,24,29)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.15994  SlogP: 3.51097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843289  Sterimol/B1: 2.65534  Sterimol/B2: 2.65575  Sterimol/B3: 5.9127
  Sterimol/B4: 8.9729  Sterimol/L: 17.9305 
 
 Surface and Volume Properties
  Accessible surface: 698.537  Positive charged surface: 469.892  Negative charged surface: 228.645  Volume: 406.875
  Hydrophobic surface: 541.713  Hydrophilic surface: 156.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.