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CHEMDIV-ZINC03045003

 MMsINC code: MMs00907467
Type: Ionized
Formula: C25H30N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C25H29N3O3/c1-2-31-20-10-8-19(9-11-20)24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.25907  SlogP: 2.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225747  Sterimol/B1: 2.5442  Sterimol/B2: 2.9639  Sterimol/B3: 3.79615
  Sterimol/B4: 13.097  Sterimol/L: 19.7702 
 
 Surface and Volume Properties
  Accessible surface: 768.717  Positive charged surface: 547.62  Negative charged surface: 212.046  Volume: 423.75
  Hydrophobic surface: 643.983  Hydrophilic surface: 124.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00907466
CHEMDIV-ZINC03045003