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AURORAFEINCHEMIE-ZINC04085648

 MMsINC code: MMs00468189
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CC2CC(C1)CN1C2=CC=CC1=O
InChI:   InChI=1/C21H21N3O3/c1-27-16-6-5-14-8-18(22-17(14)9-16)21(26)23-10-13-7-15(12-23)19-3-2-4-20(25)24(19)11-13/h2-6,8-9,13,15,22H,7,10-12H2,1H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.54309  SlogP: 2.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118421  Sterimol/B1: 3.34125  Sterimol/B2: 4.14415  Sterimol/B3: 5.26996
  Sterimol/B4: 5.97714  Sterimol/L: 16.0465 
 
 Surface and Volume Properties
  Accessible surface: 569.871  Positive charged surface: 392.88  Negative charged surface: 173.699  Volume: 340.125
  Hydrophobic surface: 478.796  Hydrophilic surface: 91.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.