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PUBCHEM-ZINC02181219

 MMsINC code: MMs02882269
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(NC1CCCCC1)N1NC(=CC1c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O/c1-17-8-12-19(13-9-17)22-16-23(20-14-10-18(2)11-15-20)27(26-22)24(28)25-21-6-4-3-5-7-21/h8-16,21,23,26H,3-7H2,1-2H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.87062  SlogP: 5.34364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853468  Sterimol/B1: 2.37272  Sterimol/B2: 2.51244  Sterimol/B3: 5.42923
  Sterimol/B4: 11.8506  Sterimol/L: 17.6353 
 
 Surface and Volume Properties
  Accessible surface: 696.786  Positive charged surface: 459.803  Negative charged surface: 236.983  Volume: 391.75
  Hydrophobic surface: 645.119  Hydrophilic surface: 51.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.