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PUBCHEM-ZINC02800055

 MMsINC code: MMs02930048
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(Cn1nc(cc1)C(=O)N1CCN(CC1)Cc1ccc(cc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C25H30N4O2/c1-19-5-8-22(9-6-19)17-27-12-14-28(15-13-27)25(30)23-10-11-29(26-23)18-31-24-16-20(2)4-7-21(24)3/h4-11,16H,12-15,17-18H2,1-3H3

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Potential Energy
Epot(MMFF94)=146.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.38115  SlogP: 4.33566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203309  Sterimol/B1: 2.44404  Sterimol/B2: 4.62405  Sterimol/B3: 4.77357
  Sterimol/B4: 7.01856  Sterimol/L: 22.5486 
 
 Surface and Volume Properties
  Accessible surface: 761.126  Positive charged surface: 511.507  Negative charged surface: 249.619  Volume: 423.25
  Hydrophobic surface: 677.876  Hydrophilic surface: 83.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02930049
PUBCHEM-ZINC02800055