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PUBCHEM-ZINC02867659

 MMsINC code: MMs02947159
Type: Ionized
Formula: C25H30N3O+
SMILES:   O=C(NC1CC[NH+](CC1)C)c1c2c(nc(-c3cc(ccc3C)C)c1C)cccc2
InChI:   InChI=1/C25H29N3O/c1-16-9-10-17(2)21(15-16)24-18(3)23(20-7-5-6-8-22(20)27-24)25(29)26-19-11-13-28(4)14-12-19/h5-10,15,19H,11-14H2,1-4H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -6.04892  SlogP: 3.23396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969696  Sterimol/B1: 2.30581  Sterimol/B2: 2.3825  Sterimol/B3: 7.15729
  Sterimol/B4: 9.19627  Sterimol/L: 18.3098 
 
 Surface and Volume Properties
  Accessible surface: 696.424  Positive charged surface: 488.272  Negative charged surface: 202.337  Volume: 407.75
  Hydrophobic surface: 604.551  Hydrophilic surface: 91.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02947158
PUBCHEM-ZINC02867659