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NCID-ZINC05085427

 MMsINC code: MMs02438827
Type: Neutral
Formula: C26H36N4O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)Nc1ccc(cc1)C)C)Nc1ccc(cc1)C
InChI:   InChI=1/C26H36N4O2/c1-18-6-10-20(11-7-18)28-23(31)27-17-26(5)15-22(14-25(3,4)16-26)30-24(32)29-21-12-8-19(2)9-13-21/h6-13,22H,14-17H2,1-5H3,(H2,27,28,31)(H2,29,30,32)/t22-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.6 g/mol  logS: -6.47814  SlogP: 5.83164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447749  Sterimol/B1: 3.27385  Sterimol/B2: 3.51259  Sterimol/B3: 4.36592
  Sterimol/B4: 8.58982  Sterimol/L: 23.6611 
 
 Surface and Volume Properties
  Accessible surface: 779.227  Positive charged surface: 513.678  Negative charged surface: 265.55  Volume: 447
  Hydrophobic surface: 643.511  Hydrophilic surface: 135.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.