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NIH-ZINC04036948

 MMsINC code: MMs02528002
Type: Neutral
Formula: C26H30N4O3
SMILES:   O(C)c1cc(N(C(=O)c2n[nH]cc2)C2(CCCCC2)C(=O)Nc2c(cccc2C)C)ccc1
InChI:   InChI=1/C26H30N4O3/c1-18-9-7-10-19(2)23(18)28-25(32)26(14-5-4-6-15-26)30(24(31)22-13-16-27-29-22)20-11-8-12-21(17-20)33-3/h7-13,16-17H,4-6,14-15H2,1-3H3,(H,27,29)(H,28,32)

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Potential Energy
Epot(MMFF94)=330.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -5.67673  SlogP: 5.02354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354059  Sterimol/B1: 3.27536  Sterimol/B2: 4.11688  Sterimol/B3: 5.35297
  Sterimol/B4: 9.11777  Sterimol/L: 12.9901 
 
 Surface and Volume Properties
  Accessible surface: 644.717  Positive charged surface: 426.473  Negative charged surface: 218.244  Volume: 427.75
  Hydrophobic surface: 541.468  Hydrophilic surface: 103.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.