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AURORAFEINCHEMIE-ZINC03999614

 MMsINC code: MMs00460167
Type: Neutral
Formula: C21H24N2O3
SMILES:   OC1C23C(Nc4c2cccc4)C2N4C(C3)C1(C(C2)\C(\C4)=C/C)C(OC)=O
InChI:   InChI=1/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17+,18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.44049  SlogP: 1.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167431  Sterimol/B1: 2.43394  Sterimol/B2: 4.28491  Sterimol/B3: 5.24952
  Sterimol/B4: 6.22624  Sterimol/L: 15.0486 
 
 Surface and Volume Properties
  Accessible surface: 541.271  Positive charged surface: 392.095  Negative charged surface: 149.176  Volume: 333.5
  Hydrophobic surface: 447.998  Hydrophilic surface: 93.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.