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IBS-ZINC02437618

 MMsINC code: MMs01864116
Type: Neutral
Formula: C23H31N5O
SMILES:   O1CCN(CC1)CCNC=1n2nc(C)c(c2N=C(C=1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C23H31N5O/c1-17-21(18-8-6-5-7-9-18)22-25-19(23(2,3)4)16-20(28(22)26-17)24-10-11-27-12-14-29-15-13-27/h5-9,16,24H,10-15H2,1-4H3

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Potential Energy
Epot(MMFF94)=146.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -4.56675  SlogP: 3.71092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499661  Sterimol/B1: 2.25133  Sterimol/B2: 3.60921  Sterimol/B3: 3.63718
  Sterimol/B4: 10.1235  Sterimol/L: 19.7387 
 
 Surface and Volume Properties
  Accessible surface: 708.653  Positive charged surface: 521.142  Negative charged surface: 187.511  Volume: 404.875
  Hydrophobic surface: 612.975  Hydrophilic surface: 95.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01864117
IBS-ZINC02437618