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OTAVA-ZINC06143411

 MMsINC code: MMs02605763
Type: Neutral
Formula: C27H34N4O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)Cc1c(nc2c(cc(N(CC)CC)cc2)c1O)C
InChI:   InChI=1/C27H34N4O3/c1-4-31(5-2)21-7-8-24-22(15-21)27(32)23(19(3)28-24)17-30-12-10-29(11-13-30)16-20-6-9-25-26(14-20)34-18-33-25/h6-9,14-15H,4-5,10-13,16-18H2,1-3H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.594 g/mol  logS: -4.14787  SlogP: 4.67432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559943  Sterimol/B1: 3.56805  Sterimol/B2: 4.06166  Sterimol/B3: 4.93451
  Sterimol/B4: 8.6741  Sterimol/L: 19.6726 
 
 Surface and Volume Properties
  Accessible surface: 769.959  Positive charged surface: 564.788  Negative charged surface: 201.088  Volume: 458
  Hydrophobic surface: 601.441  Hydrophilic surface: 168.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02605764
OTAVA-ZINC06143411