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NCID-ZINC04367033

 MMsINC code: MMs02384408
Type: Neutral
Formula: C21H27N3O2
SMILES:   OC(C1N2C/C(/C(C1)CC2)=C\C)c1c2cc(NCCO)ccc2ncc1
InChI:   InChI=1/C21H27N3O2/c1-2-14-13-24-9-6-15(14)11-20(24)21(26)17-5-7-23-19-4-3-16(12-18(17)19)22-8-10-25/h2-5,7,12,15,20-22,25-26H,6,8-11,13H2,1H3/b14-2+/t15-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -2.53017  SlogP: 2.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990748  Sterimol/B1: 2.17071  Sterimol/B2: 4.81607  Sterimol/B3: 6.37376
  Sterimol/B4: 7.02649  Sterimol/L: 16.666 
 
 Surface and Volume Properties
  Accessible surface: 614.011  Positive charged surface: 464.335  Negative charged surface: 145.453  Volume: 352
  Hydrophobic surface: 483.917  Hydrophilic surface: 130.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02384409
NCID-ZINC04367033