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CHEMDIV-ZINC06901304

 MMsINC code: MMs01059214
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C23H28N2O3/c1-5-16(3)24-13-20-19-11-6-15(2)12-21(19)25(22(20)23(26)27)14-17-7-9-18(28-4)10-8-17/h6-12,16,24H,5,13-14H2,1-4H3,(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.58  SlogP: 5.12572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903316  Sterimol/B1: 3.05049  Sterimol/B2: 3.19677  Sterimol/B3: 4.68787
  Sterimol/B4: 9.41688  Sterimol/L: 17.5662 
 
 Surface and Volume Properties
  Accessible surface: 657.2  Positive charged surface: 449.29  Negative charged surface: 203.218  Volume: 390.25
  Hydrophobic surface: 526.825  Hydrophilic surface: 130.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.