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PUBCHEM-ZINC03604224

 MMsINC code: MMs03019939
Type: Neutral
Formula: C23H27N3O
SMILES:   OC1(c2c(n(nc2-c2ccccc2)CC)-c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C23H27N3O/c1-4-26-22-18-13-8-9-14-19(18)23(27,15-10-16-25(2)3)20(22)21(24-26)17-11-6-5-7-12-17/h5-9,11-14,27H,4,10,15-16H2,1-3H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=126.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.02735  SlogP: 4.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122795  Sterimol/B1: 2.15574  Sterimol/B2: 5.41058  Sterimol/B3: 5.7273
  Sterimol/B4: 9.41955  Sterimol/L: 15.2003 
 
 Surface and Volume Properties
  Accessible surface: 647.379  Positive charged surface: 448.504  Negative charged surface: 198.875  Volume: 377.25
  Hydrophobic surface: 569.884  Hydrophilic surface: 77.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03019940
PUBCHEM-ZINC03604224