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CHEMDIV-ZINC04766955

 MMsINC code: MMs00952166
Type: Neutral
Formula: C23H25N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C23H25N3O3/c1-15-6-5-7-17(12-15)26-11-10-25(14-16(26)2)21(27)13-19-18-8-3-4-9-20(18)24-22(19)23(28)29/h3-9,12,16,24H,10-11,13-14H2,1-2H3,(H,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.57043  SlogP: 3.45429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567191  Sterimol/B1: 3.11423  Sterimol/B2: 3.83792  Sterimol/B3: 5.24946
  Sterimol/B4: 7.21889  Sterimol/L: 19.4836 
 
 Surface and Volume Properties
  Accessible surface: 664.772  Positive charged surface: 429.578  Negative charged surface: 232.028  Volume: 382.5
  Hydrophobic surface: 509.64  Hydrophilic surface: 155.132
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00952167
CHEMDIV-ZINC04766955