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COMGENEX-ZINC00700353

 MMsINC code: MMs01125292
Type: Neutral
Formula: C21H24ClN5O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2CCCN(C2)C(=O)c2nccnc2)ccc1
InChI:   InChI=1/C21H24ClN5O2/c22-17-4-1-5-18(13-17)25-9-11-26(12-10-25)20(28)16-3-2-8-27(15-16)21(29)19-14-23-6-7-24-19/h1,4-7,13-14,16H,2-3,8-12,15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.909 g/mol  logS: -2.04198  SlogP: 2.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558811  Sterimol/B1: 3.56226  Sterimol/B2: 4.05095  Sterimol/B3: 5.08724
  Sterimol/B4: 6.00763  Sterimol/L: 19.169 
 
 Surface and Volume Properties
  Accessible surface: 663.185  Positive charged surface: 457.333  Negative charged surface: 205.852  Volume: 382.25
  Hydrophobic surface: 569.419  Hydrophilic surface: 93.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.