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OTAVA-ZINC06143418

 MMsINC code: MMs02605778
Type: Ionized
Formula: C27H34N4O4+2
SMILES:   O1CCN(CC1)c1cc2c(nc(C)c(C[NH+]3CC[NH+](CC3)Cc3cc4OCOc4cc3)c2
O)cc1
InChI:   InChI=1/C27H32N4O4/c1-19-23(27(32)22-15-21(3-4-24(22)28-19)31-10-12-33-13-11-31)17-30-8-6-29(7-9-30)16-20-2-5-25-26(14-20)35-18-34-25/h2-5,14-15H,6-13,16-18H2,1H3,(H,28,32)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.593 g/mol  logS: -3.73615  SlogP: 0.83052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762741  Sterimol/B1: 2.11198  Sterimol/B2: 3.8434  Sterimol/B3: 4.29568
  Sterimol/B4: 12.0124  Sterimol/L: 17.5467 
 
 Surface and Volume Properties
  Accessible surface: 783.298  Positive charged surface: 608.197  Negative charged surface: 170.184  Volume: 468.5
  Hydrophobic surface: 627.492  Hydrophilic surface: 155.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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:


MMs02605777
OTAVA-ZINC06143418