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CHEMDIV-ZINC04057388

 MMsINC code: MMs00924465
Type: Neutral
Formula: C24H29FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)CCCNC(=O)c2cc(N3CCCC3=O)ccc2)cc1
InChI:   InChI=1/C24H29FN4O2/c25-20-7-9-21(10-8-20)28-16-14-27(15-17-28)12-3-11-26-24(31)19-4-1-5-22(18-19)29-13-2-6-23(29)30/h1,4-5,7-10,18H,2-3,6,11-17H2,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.52 g/mol  logS: -4.12487  SlogP: 2.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171936  Sterimol/B1: 2.50018  Sterimol/B2: 2.54335  Sterimol/B3: 4.20634
  Sterimol/B4: 6.63058  Sterimol/L: 24.6651 
 
 Surface and Volume Properties
  Accessible surface: 736.694  Positive charged surface: 497.085  Negative charged surface: 239.609  Volume: 413.125
  Hydrophobic surface: 645.518  Hydrophilic surface: 91.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00924466
CHEMDIV-ZINC04057388