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COMGENEX-ZINC04608403

 MMsINC code: MMs01152214
Type: Ionized
Formula: C21H27FN5O+
SMILES:   Fc1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1
InChI:   InChI=1/C21H26FN5O/c1-3-25-10-12-26(13-11-25)20-18-14-27(9-8-19(18)23-15(2)24-20)21(28)16-4-6-17(22)7-5-16/h4-7H,3,8-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -3.30806  SlogP: 1.11379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132408  Sterimol/B1: 3.09131  Sterimol/B2: 3.67998  Sterimol/B3: 3.89278
  Sterimol/B4: 8.6417  Sterimol/L: 14.7451 
 
 Surface and Volume Properties
  Accessible surface: 619.787  Positive charged surface: 446.523  Negative charged surface: 173.264  Volume: 375.375
  Hydrophobic surface: 506.976  Hydrophilic surface: 112.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01152213
COMGENEX-ZINC04608403