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PUBCHEM-ZINC04711819

 MMsINC code: MMs03162129
Type: Neutral
Formula: C23H35N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C23H35N3O2/c1-17-5-7-20(8-6-17)16-26-21(9-10-22(26)27)23(28)24-11-4-12-25-14-18(2)13-19(3)15-25/h5-8,18-19,21H,4,9-16H2,1-3H3,(H,24,28)/t18-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -3.56139  SlogP: 3.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424788  Sterimol/B1: 2.27442  Sterimol/B2: 3.48207  Sterimol/B3: 4.02516
  Sterimol/B4: 8.09254  Sterimol/L: 20.2298 
 
 Surface and Volume Properties
  Accessible surface: 727.162  Positive charged surface: 525.859  Negative charged surface: 201.303  Volume: 408.75
  Hydrophobic surface: 616.4  Hydrophilic surface: 110.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03162130
PUBCHEM-ZINC04711819