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CHEMDIV-ZINC06751334

 MMsINC code: MMs01014289
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(NCCN(CCC)CCC)c1ccc(-n2c3CCCCc3cc2C)cc1
InChI:   InChI=1/C24H35N3O/c1-4-15-26(16-5-2)17-14-25-24(28)20-10-12-22(13-11-20)27-19(3)18-21-8-6-7-9-23(21)27/h10-13,18H,4-9,14-17H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -4.05015  SlogP: 4.51626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290933  Sterimol/B1: 2.40222  Sterimol/B2: 3.19694  Sterimol/B3: 4.01868
  Sterimol/B4: 9.14795  Sterimol/L: 20.4581 
 
 Surface and Volume Properties
  Accessible surface: 749.04  Positive charged surface: 554.217  Negative charged surface: 194.822  Volume: 411.5
  Hydrophobic surface: 652.374  Hydrophilic surface: 96.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01014290
CHEMDIV-ZINC06751334