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PUBCHEM-ZINC05094793

 MMsINC code: MMs03199327
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H29N3O2/c1-18(2)19-7-9-20(10-8-19)24-17-22(21-5-3-4-6-23(21)27-24)25(29)26-11-12-28-13-15-30-16-14-28/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.18407  SlogP: 2.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466114  Sterimol/B1: 2.09027  Sterimol/B2: 3.02697  Sterimol/B3: 4.55964
  Sterimol/B4: 11.9802  Sterimol/L: 19.1397 
 
 Surface and Volume Properties
  Accessible surface: 743.987  Positive charged surface: 526.892  Negative charged surface: 207.522  Volume: 416.75
  Hydrophobic surface: 614.421  Hydrophilic surface: 129.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03199326
PUBCHEM-ZINC05094793