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ASINEX-ZINC05000436

 MMsINC code: MMs00429478
Type: Ionized
Formula: C23H29ClN4O+2
SMILES:   Clc1nc2c(cc(OC)cc2)c(N2CC[NH+](CC2)C)c1C[NH2+]Cc1ccccc1
InChI:   InChI=1/C23H27ClN4O/c1-27-10-12-28(13-11-27)22-19-14-18(29-2)8-9-21(19)26-23(24)20(22)16-25-15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.965 g/mol  logS: -4.50311  SlogP: 2.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108436  Sterimol/B1: 2.0942  Sterimol/B2: 4.19943  Sterimol/B3: 4.31753
  Sterimol/B4: 11.1336  Sterimol/L: 18.2352 
 
 Surface and Volume Properties
  Accessible surface: 698.581  Positive charged surface: 494.296  Negative charged surface: 199.628  Volume: 413.875
  Hydrophobic surface: 594.005  Hydrophilic surface: 104.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00429477
ASINEX-ZINC05000436