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CHEMDIV-ZINC06901214

 MMsINC code: MMs01059149
Type: Neutral
Formula: C23H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC(CC)C)Cc1ccccc1C
InChI:   InChI=1/C23H28N2O2/c1-5-17(4)24-13-20-19-11-10-15(2)12-21(19)25(22(20)23(26)27)14-18-9-7-6-8-16(18)3/h6-12,17,24H,5,13-14H2,1-4H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.00354  SlogP: 5.42554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186101  Sterimol/B1: 2.60211  Sterimol/B2: 5.3523  Sterimol/B3: 5.77251
  Sterimol/B4: 7.77562  Sterimol/L: 13.7106 
 
 Surface and Volume Properties
  Accessible surface: 621.41  Positive charged surface: 408.289  Negative charged surface: 208.279  Volume: 376.5
  Hydrophobic surface: 501.379  Hydrophilic surface: 120.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.