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COMGENEX-ZINC05097414

 MMsINC code: MMs01175146
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CCC)CC)cc1
InChI:   InChI=1/C21H25N3O2/c1-4-14-22-18(5-2)20-23-19-9-7-6-8-17(19)21(25)24(20)15-10-12-16(26-3)13-11-15/h6-13,18,22H,4-5,14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.76021  SlogP: 3.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160409  Sterimol/B1: 2.34758  Sterimol/B2: 2.36422  Sterimol/B3: 6.74751
  Sterimol/B4: 11.0537  Sterimol/L: 15.589 
 
 Surface and Volume Properties
  Accessible surface: 641.494  Positive charged surface: 447.166  Negative charged surface: 194.328  Volume: 362
  Hydrophobic surface: 546.619  Hydrophilic surface: 94.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01175145
COMGENEX-ZINC05097414