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CHEMDIV-ZINC03614280

 MMsINC code: MMs00911219
Type: Ionized
Formula: C25H29N2O+
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C([NH+](Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C25H28N2O/c1-19(2)21-14-16-23(17-15-21)26-25(28)24(22-12-8-5-9-13-22)27(3)18-20-10-6-4-7-11-20/h4-17,19,24H,18H2,1-3H3,(H,26,28)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.52 g/mol  logS: -6.50063  SlogP: 4.5666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807596  Sterimol/B1: 2.6372  Sterimol/B2: 4.30906  Sterimol/B3: 5.36872
  Sterimol/B4: 9.561  Sterimol/L: 17.9102 
 
 Surface and Volume Properties
  Accessible surface: 704.557  Positive charged surface: 452.279  Negative charged surface: 252.278  Volume: 406.25
  Hydrophobic surface: 628.794  Hydrophilic surface: 75.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00911218
CHEMDIV-ZINC03614280