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OTAVA-ZINC04422627

 MMsINC code: MMs02583790
Type: Ionized
Formula: C25H33N3O2+2
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+](C)C3CC[NH+](CC3)C)C2=O)cc1
InChI:   InChI=1/C25H31N3O2/c1-18-23(16-28(3)20-11-13-27(2)14-12-20)25(29)22-15-21(9-10-24(22)26-18)30-17-19-7-5-4-6-8-19/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,26,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.34107  SlogP: 1.606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304547  Sterimol/B1: 2.27359  Sterimol/B2: 3.49294  Sterimol/B3: 4.03064
  Sterimol/B4: 7.86845  Sterimol/L: 22.4876 
 
 Surface and Volume Properties
  Accessible surface: 733.418  Positive charged surface: 541.418  Negative charged surface: 192  Volume: 425.625
  Hydrophobic surface: 617.488  Hydrophilic surface: 115.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs02583789
OTAVA-ZINC04422627