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IBS-ZINC02120427

 MMsINC code: MMs01790064
Type: Neutral
Formula: C25H25ClN4O2
SMILES:   Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C25H25ClN4O2/c26-20-8-3-1-7-18(20)23-24-19(17-6-2-4-9-21(17)28-24)16-22(29-23)25(31)27-10-5-11-30-12-14-32-15-13-30/h1-4,6-9,16,28H,5,10-15H2,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.954 g/mol  logS: -6.08298  SlogP: 4.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228004  Sterimol/B1: 2.45177  Sterimol/B2: 3.42449  Sterimol/B3: 3.69759
  Sterimol/B4: 10.6805  Sterimol/L: 21.2458 
 
 Surface and Volume Properties
  Accessible surface: 746.859  Positive charged surface: 471.503  Negative charged surface: 261.469  Volume: 421.125
  Hydrophobic surface: 667.751  Hydrophilic surface: 79.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01790065
IBS-ZINC02120427