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NCID-ZINC06018996

 MMsINC code: MMs02517780
Type: Neutral
Formula: C22H28N2O2
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)CC=C2N1CCCC1
InChI:   InChI=1/C22H28N2O2/c1-23-12-9-22-15-6-7-16(24-10-3-4-11-24)21(22)26-20-18(25-2)8-5-14(19(20)22)13-17(15)23/h5,7-8,15,17,21H,3-4,6,9-13H2,1-2H3/t15-,17+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -2.97973  SlogP: 2.95377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160834  Sterimol/B1: 2.32423  Sterimol/B2: 3.16278  Sterimol/B3: 5.20188
  Sterimol/B4: 10.6486  Sterimol/L: 14.05 
 
 Surface and Volume Properties
  Accessible surface: 577.902  Positive charged surface: 482.748  Negative charged surface: 95.1535  Volume: 350.375
  Hydrophobic surface: 538.989  Hydrophilic surface: 38.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02517781
NCID-ZINC06018996