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CHEMDIV-ZINC04789079

 MMsINC code: MMs00955229
Type: Neutral
Formula: C27H39N5O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN1CCN(CC1)CCC)CC(C)C
InChI:   InChI=1/C27H39N5O2/c1-5-12-30-14-16-31(17-15-30)13-8-11-28-26(33)22-19-32(18-20(2)3)27(34)25-24(22)21-9-6-7-10-23(21)29(25)4/h6-7,9-10,19-20H,5,8,11-18H2,1-4H3,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.642 g/mol  logS: -3.7451  SlogP: 3.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229751  Sterimol/B1: 2.93483  Sterimol/B2: 4.10525  Sterimol/B3: 5.98407
  Sterimol/B4: 8.45497  Sterimol/L: 22.3174 
 
 Surface and Volume Properties
  Accessible surface: 824.963  Positive charged surface: 624.748  Negative charged surface: 194.391  Volume: 479.75
  Hydrophobic surface: 701.136  Hydrophilic surface: 123.827
 
 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: 0
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Ions/Tautomers related molecules


MMs00955230
CHEMDIV-ZINC04789079