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CHEMDIV-ZINC04101714

 MMsINC code: MMs00926349
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-27-22(19-14-25-20-11-5-4-8-16(19)20)21(17-9-2-3-10-18(17)24(27)29)23(28)26-13-15-7-6-12-30-15/h2-5,8-11,14-15,21-22,25H,6-7,12-13H2,1H3,(H,26,28)/t15-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.40884  SlogP: 3.4691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17969  Sterimol/B1: 2.02313  Sterimol/B2: 5.05416  Sterimol/B3: 6.76275
  Sterimol/B4: 8.47959  Sterimol/L: 17.0857 
 
 Surface and Volume Properties
  Accessible surface: 668.983  Positive charged surface: 459.252  Negative charged surface: 206.915  Volume: 390.125
  Hydrophobic surface: 573.262  Hydrophilic surface: 95.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.