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ENAMINE-ZINC06169253

 MMsINC code: MMs01659263
Type: Neutral
Formula: C24H39N3O
SMILES:   O=C(N(C1CCCCC1)C1CCCCC1)CNCC(N(C)C)c1ccccc1
InChI:   InChI=1/C24H39N3O/c1-26(2)23(20-12-6-3-7-13-20)18-25-19-24(28)27(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3,6-7,12-13,21-23,25H,4-5,8-11,14-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.596 g/mol  logS: -4.03213  SlogP: 4.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975475  Sterimol/B1: 2.42281  Sterimol/B2: 3.48483  Sterimol/B3: 4.06308
  Sterimol/B4: 9.98588  Sterimol/L: 17.4613 
 
 Surface and Volume Properties
  Accessible surface: 695.007  Positive charged surface: 543.085  Negative charged surface: 151.922  Volume: 414.5
  Hydrophobic surface: 664.195  Hydrophilic surface: 30.812
 
 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


MMs01659264
ENAMINE-ZINC06169253