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NCID-ZINC01644750

 MMsINC code: MMs02285775
Type: Ionized
Formula: C21H28N3O+
SMILES:   O=C(N(C)C)CC/1CC2[NH+](C\C\1=C/C)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C21H27N3O/c1-4-14-13-24-10-9-17-16-7-5-6-8-18(16)22-21(17)19(24)11-15(14)12-20(25)23(2)3/h4-8,15,19,22H,9-13H2,1-3H3/p+1/b14-4+/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -2.75044  SlogP: 2.18997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663846  Sterimol/B1: 2.0633  Sterimol/B2: 2.56065  Sterimol/B3: 4.44332
  Sterimol/B4: 9.98779  Sterimol/L: 16.4601 
 
 Surface and Volume Properties
  Accessible surface: 622.111  Positive charged surface: 471.348  Negative charged surface: 145.843  Volume: 357
  Hydrophobic surface: 544.062  Hydrophilic surface: 78.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02285774
NCID-ZINC01644750