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AURORAFEINCHEMIE-ZINC02355835

 MMsINC code: MMs00452695
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)N2CCc3[nH]c4c(c3C2)cccc4)c(cc1)C
InChI:   InChI=1/C24H27ClN4O/c1-17-6-7-18(25)14-23(17)28-12-10-27(11-13-28)16-24(30)29-9-8-22-20(15-29)19-4-2-3-5-21(19)26-22/h2-7,14,26H,8-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -4.71495  SlogP: 4.10299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456211  Sterimol/B1: 2.30697  Sterimol/B2: 3.45503  Sterimol/B3: 5.67613
  Sterimol/B4: 6.82951  Sterimol/L: 20.9036 
 
 Surface and Volume Properties
  Accessible surface: 707.437  Positive charged surface: 452.197  Negative charged surface: 249.189  Volume: 407.125
  Hydrophobic surface: 638.126  Hydrophilic surface: 69.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00452696
AURORAFEINCHEMIE-ZINC02355835