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PUBCHEM-ZINC05985229

 MMsINC code: MMs03477621
Type: Ionized
Formula: C20H29N3O+2
SMILES:   O(CC[NH+](C)C)c1cc2c(cc1)C([NH2+]CC2)c1ncc(cc1)CC
InChI:   InChI=1/C20H27N3O/c1-4-15-5-8-19(22-14-15)20-18-7-6-17(24-12-11-23(2)3)13-16(18)9-10-21-20/h5-8,13-14,20-21H,4,9-12H2,1-3H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.54711  SlogP: 0.47164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081824  Sterimol/B1: 2.25646  Sterimol/B2: 2.74768  Sterimol/B3: 4.91459
  Sterimol/B4: 9.80568  Sterimol/L: 17.4304 
 
 Surface and Volume Properties
  Accessible surface: 651.055  Positive charged surface: 536.637  Negative charged surface: 114.417  Volume: 353.625
  Hydrophobic surface: 531.623  Hydrophilic surface: 119.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03477620
PUBCHEM-ZINC05985229