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NCID-ZINC01656451

 MMsINC code: MMs02294948
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1N2C(Cc3c([nH]c4c3cccc4)C2CC)C(=O)NC1COC(C)(C)C
InChI:   InChI=1/C21H27N3O3/c1-5-16-18-13(12-8-6-7-9-14(12)22-18)10-17-19(25)23-15(20(26)24(16)17)11-27-21(2,3)4/h6-9,15-17,22H,5,10-11H2,1-4H3,(H,23,25)/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.02637  SlogP: 2.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114602  Sterimol/B1: 2.38057  Sterimol/B2: 3.71067  Sterimol/B3: 5.26699
  Sterimol/B4: 9.71555  Sterimol/L: 16.7531 
 
 Surface and Volume Properties
  Accessible surface: 627.419  Positive charged surface: 401.553  Negative charged surface: 220.704  Volume: 361.25
  Hydrophobic surface: 448.779  Hydrophilic surface: 178.64
 
 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: no related molecules available.