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CHEMDIV-ZINC04793725

 MMsINC code: MMs00956995
Type: Neutral
Formula: C27H34N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN(CCCC)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H34N4O2/c1-5-6-16-29(2)17-15-28-26(32)24-20-12-7-8-13-21(20)27(33)31(4)25(24)22-18-30(3)23-14-10-9-11-19(22)23/h7-14,18,24-25H,5-6,15-17H2,1-4H3,(H,28,32)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.595 g/mol  logS: -4.54992  SlogP: 4.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119512  Sterimol/B1: 4.7524  Sterimol/B2: 5.62507  Sterimol/B3: 5.72302
  Sterimol/B4: 5.89166  Sterimol/L: 19.0986 
 
 Surface and Volume Properties
  Accessible surface: 753.105  Positive charged surface: 558.655  Negative charged surface: 192.189  Volume: 456.5
  Hydrophobic surface: 673.696  Hydrophilic surface: 79.409
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00956996
CHEMDIV-ZINC04793725