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COMGENEX-ZINC04490066

 MMsINC code: MMs01141508
Type: Ionized
Formula: C25H30FN4O+
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCC[NH+]2CCCCC2C)-c2ccccc2)cc1
InChI:   InChI=1/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-9-3-2-4-10-20)28-30(24)22-13-11-21(26)12-14-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.54 g/mol  logS: -5.68463  SlogP: 3.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753322  Sterimol/B1: 2.58798  Sterimol/B2: 5.94762  Sterimol/B3: 6.53275
  Sterimol/B4: 9.11873  Sterimol/L: 18.742 
 
 Surface and Volume Properties
  Accessible surface: 751.726  Positive charged surface: 476.514  Negative charged surface: 275.212  Volume: 427.375
  Hydrophobic surface: 665.972  Hydrophilic surface: 85.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01141507
COMGENEX-ZINC04490066