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CHEMDIV-ZINC06877319

 MMsINC code: MMs01052596
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O(C(=O)c1ccc(NC(=O)N2CCC(CC2)C[NH+]2CCc3c(C2)cccc3)cc1)CC
InChI:   InChI=1/C25H31N3O3/c1-2-31-24(29)21-7-9-23(10-8-21)26-25(30)28-15-11-19(12-16-28)17-27-14-13-20-5-3-4-6-22(20)18-27/h3-10,19H,2,11-18H2,1H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -4.48512  SlogP: 3.01477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567002  Sterimol/B1: 2.75285  Sterimol/B2: 4.15737  Sterimol/B3: 5.57396
  Sterimol/B4: 5.7284  Sterimol/L: 23.8758 
 
 Surface and Volume Properties
  Accessible surface: 763.793  Positive charged surface: 541.452  Negative charged surface: 222.341  Volume: 430.625
  Hydrophobic surface: 651.859  Hydrophilic surface: 111.934
 
 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:


MMs01052595
CHEMDIV-ZINC06877319