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CHEMDIV-ZINC02960477

 MMsINC code: MMs00898665
Type: Neutral
Formula: C27H29N5O
SMILES:   O=C(Nc1ccc(cc1)C)C1CCN(CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C27H29N5O/c1-21-9-11-24(12-10-21)29-26(33)22-13-17-30(18-14-22)20-23-19-28-32(25-7-3-2-4-8-25)27(23)31-15-5-6-16-31/h2-12,15-16,19,22H,13-14,17-18,20H2,1H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.563 g/mol  logS: -4.6618  SlogP: 5.08852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103955  Sterimol/B1: 2.95579  Sterimol/B2: 4.31243  Sterimol/B3: 5.41662
  Sterimol/B4: 7.89289  Sterimol/L: 20.6224 
 
 Surface and Volume Properties
  Accessible surface: 741.859  Positive charged surface: 468.51  Negative charged surface: 273.349  Volume: 441.125
  Hydrophobic surface: 668.115  Hydrophilic surface: 73.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00898666
CHEMDIV-ZINC02960477