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CHEMDIV-ZINC06809355

 MMsINC code: MMs01036905
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1cc2c3N=CN(CCCN(Cc4ccccc4)CCCC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C24H27ClN4O/c1-2-3-12-28(16-18-8-5-4-6-9-18)13-7-14-29-17-26-22-20-15-19(25)10-11-21(20)27-23(22)24(29)30/h4-6,8-11,15,17,27H,2-3,7,12-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -6.07061  SlogP: 5.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080974  Sterimol/B1: 2.52012  Sterimol/B2: 3.58937  Sterimol/B3: 5.22985
  Sterimol/B4: 11.0563  Sterimol/L: 18.5515 
 
 Surface and Volume Properties
  Accessible surface: 744.419  Positive charged surface: 446.879  Negative charged surface: 292.632  Volume: 415.875
  Hydrophobic surface: 615.114  Hydrophilic surface: 129.305
 
 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


MMs01036906
CHEMDIV-ZINC06809355