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IBS-ZINC05270025

 MMsINC code: MMs01936196
Type: Neutral
Formula: C24H30N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1)CC(C)=C
InChI:   InChI=1/C24H29N5/c1-5-9-21-19(4)26-23-22(20-10-7-6-8-11-20)16-25-29(23)24(21)28-14-12-27(13-15-28)17-18(2)3/h5-8,10-11,16H,1-2,9,12-15,17H2,3-4H3/p+1

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Potential Energy
Epot(MMFF94)=132.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.539 g/mol  logS: -5.13979  SlogP: 3.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531988  Sterimol/B1: 3.38634  Sterimol/B2: 3.42417  Sterimol/B3: 3.57052
  Sterimol/B4: 8.33385  Sterimol/L: 19.6418 
 
 Surface and Volume Properties
  Accessible surface: 696.532  Positive charged surface: 481.393  Negative charged surface: 215.139  Volume: 415.25
  Hydrophobic surface: 579.422  Hydrophilic surface: 117.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01936197
IBS-ZINC05270025