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NCID-ZINC04367034

 MMsINC code: MMs02384410
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.791 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: 0.113279  Sterimol/B1: 2.24534  Sterimol/B2: 2.48531  Sterimol/B3: 5.74816
  Sterimol/B4: 9.98174  Sterimol/L: 14.7801 
 
 Surface and Volume Properties
  Accessible surface: 609.614  Positive charged surface: 457.309  Negative charged surface: 148.026  Volume: 351
  Hydrophobic surface: 476.96  Hydrophilic surface: 132.654
 
 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


MMs02384411
NCID-ZINC04367034