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NCID-ZINC05707303

 MMsINC code: MMs02488148
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C(=O)C(CO)C/1CC2N(C\C\1=C\C)CCc1c2[nH]c2c1cccc2)C
InChI:   InChI=1/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.78844  SlogP: 2.91027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115689  Sterimol/B1: 2.18445  Sterimol/B2: 3.38625  Sterimol/B3: 6.5645
  Sterimol/B4: 6.91033  Sterimol/L: 16.8641 
 
 Surface and Volume Properties
  Accessible surface: 603.601  Positive charged surface: 445.906  Negative charged surface: 152.558  Volume: 348
  Hydrophobic surface: 510.862  Hydrophilic surface: 92.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02488149
NCID-ZINC05707303