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NIH-ZINC04092502

 MMsINC code: MMs02530668
Type: Neutral
Formula: C25H32N4O3
SMILES:   O=C(N(CC(=O)NC1CCCCC1)c1cc(ccc1)C)CCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C25H32N4O3/c1-18-7-6-10-21(15-18)29(17-24(31)27-20-8-4-3-5-9-20)25(32)12-11-23(30)28-22-16-19(2)13-14-26-22/h6-7,10,13-16,20H,3-5,8-9,11-12,17H2,1-2H3,(H,27,31)(H,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.556 g/mol  logS: -4.88592  SlogP: 3.89924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710532  Sterimol/B1: 2.0727  Sterimol/B2: 3.32514  Sterimol/B3: 6.69322
  Sterimol/B4: 8.70872  Sterimol/L: 21.681 
 
 Surface and Volume Properties
  Accessible surface: 793.503  Positive charged surface: 567.853  Negative charged surface: 225.65  Volume: 439.5
  Hydrophobic surface: 671.984  Hydrophilic surface: 121.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.