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OTAVA-ZINC06143411

 MMsINC code: MMs02605764
Type: Ionized
Formula: C27H35N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.602 g/mol  logS: -4.12348  SlogP: 3.25722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648704  Sterimol/B1: 4.03194  Sterimol/B2: 4.20141  Sterimol/B3: 5.34091
  Sterimol/B4: 7.91612  Sterimol/L: 20.3303 
 
 Surface and Volume Properties
  Accessible surface: 782.32  Positive charged surface: 584.015  Negative charged surface: 193.991  Volume: 471.125
  Hydrophobic surface: 608.074  Hydrophilic surface: 174.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02605763
OTAVA-ZINC06143411