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CHEMDIV-ZINC05182616

 MMsINC code: MMs00994185
Type: Ionized
Formula: C25H31N2O3+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+]1CCC(CC1)C)c(O)cc2
InChI:   InChI=1/C25H30N2O3/c1-15-9-11-27(12-10-15)14-19-21(28)7-8-22-24(19)23(18(4)30-22)25(29)26-20-6-5-16(2)13-17(20)3/h5-8,13,15,28H,9-12,14H2,1-4H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -6.50246  SlogP: 4.39716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811625  Sterimol/B1: 2.20515  Sterimol/B2: 3.91885  Sterimol/B3: 3.95521
  Sterimol/B4: 10.8565  Sterimol/L: 16.7833 
 
 Surface and Volume Properties
  Accessible surface: 709.015  Positive charged surface: 483.849  Negative charged surface: 222.577  Volume: 415.5
  Hydrophobic surface: 621.004  Hydrophilic surface: 88.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00994184
CHEMDIV-ZINC05182616