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CHEMDIV-ZINC04563524

 MMsINC code: MMs00937434
Type: Neutral
Formula: C25H28ClN3O
SMILES:   Clc1cc(Nc2ncc(c3c2cccc3)C(=O)NC2CCCC(C)C2C)ccc1C
InChI:   InChI=1/C25H28ClN3O/c1-15-7-6-10-23(17(15)3)29-25(30)21-14-27-24(20-9-5-4-8-19(20)21)28-18-12-11-16(2)22(26)13-18/h4-5,8-9,11-15,17,23H,6-7,10H2,1-3H3,(H,27,28)(H,29,30)/t15-,17-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.972 g/mol  logS: -7.16522  SlogP: 6.49472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424092  Sterimol/B1: 2.22519  Sterimol/B2: 3.71685  Sterimol/B3: 4.19019
  Sterimol/B4: 11.4816  Sterimol/L: 17.6076 
 
 Surface and Volume Properties
  Accessible surface: 696.139  Positive charged surface: 420.75  Negative charged surface: 265.654  Volume: 413.125
  Hydrophobic surface: 617.761  Hydrophilic surface: 78.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.