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COMGENEX-ZINC04219709

 MMsINC code: MMs01130776
Type: Ionized
Formula: C19H29ClN3O2+
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1C)C(=O)CC[NH2+]CC(C)C
InChI:   InChI=1/C19H28ClN3O2/c1-14(2)12-21-9-8-18(24)22-10-11-23(15(3)13-22)19(25)16-4-6-17(20)7-5-16/h4-7,14-15,21H,8-13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.913 g/mol  logS: -3.05716  SlogP: 1.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460528  Sterimol/B1: 2.37789  Sterimol/B2: 3.12602  Sterimol/B3: 4.00516
  Sterimol/B4: 10.1862  Sterimol/L: 18.9962 
 
 Surface and Volume Properties
  Accessible surface: 674.367  Positive charged surface: 453.789  Negative charged surface: 220.578  Volume: 368.75
  Hydrophobic surface: 540.862  Hydrophilic surface: 133.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01130775
COMGENEX-ZINC04219709