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CHEMDIV-ZINC06782001

 MMsINC code: MMs01022160
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(NCCN(C)C)c1ccc(-n2c3CCCCc3cc2-c2ccccc2)cc1
InChI:   InChI=1/C25H29N3O/c1-27(2)17-16-26-25(29)20-12-14-22(15-13-20)28-23-11-7-6-10-21(23)18-24(28)19-8-4-3-5-9-19/h3-5,8-9,12-15,18H,6-7,10-11,16-17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -5.07398  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432183  Sterimol/B1: 2.5088  Sterimol/B2: 4.64631  Sterimol/B3: 5.19234
  Sterimol/B4: 8.99978  Sterimol/L: 18.6734 
 
 Surface and Volume Properties
  Accessible surface: 701.121  Positive charged surface: 517.98  Negative charged surface: 183.141  Volume: 402
  Hydrophobic surface: 647.565  Hydrophilic surface: 53.556
 
 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


MMs01022161
CHEMDIV-ZINC06782001