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NCID-ZINC01729527

 MMsINC code: MMs02352628
Type: Neutral
Formula: C23H28ClN3
SMILES:   Clc1cc2nc(cc(c2cc1)CNCCCN(CC)CC)-c1ccccc1
InChI:   InChI=1/C23H28ClN3/c1-3-27(4-2)14-8-13-25-17-19-15-22(18-9-6-5-7-10-18)26-23-16-20(24)11-12-21(19)23/h5-7,9-12,15-16,25H,3-4,8,13-14,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.951 g/mol  logS: -5.59747  SlogP: 5.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057572  Sterimol/B1: 2.20317  Sterimol/B2: 3.92073  Sterimol/B3: 5.79329
  Sterimol/B4: 9.92522  Sterimol/L: 18.8435 
 
 Surface and Volume Properties
  Accessible surface: 710.472  Positive charged surface: 433.773  Negative charged surface: 267.562  Volume: 394.375
  Hydrophobic surface: 626.05  Hydrophilic surface: 84.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02352629
NCID-ZINC01729527