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IBS-ZINC02218880

 MMsINC code: MMs01806502
Type: Neutral
Formula: C23H31N5O
SMILES:   O1CCN(CC1)CCCNC=1n2nc(C)c(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H31N5O/c1-17(2)20-16-21(24-10-7-11-27-12-14-29-15-13-27)28-23(25-20)22(18(3)26-28)19-8-5-4-6-9-19/h4-6,8-9,16-17,24H,7,10-15H2,1-3H3

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Potential Energy
Epot(MMFF94)=126.964 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: 0.0348521  Sterimol/B1: 2.09564  Sterimol/B2: 3.1872  Sterimol/B3: 3.90212
  Sterimol/B4: 10.5406  Sterimol/L: 20.9916 
 
 Surface and Volume Properties
  Accessible surface: 721.958  Positive charged surface: 540.075  Negative charged surface: 181.883  Volume: 406.875
  Hydrophobic surface: 633.101  Hydrophilic surface: 88.857
 
 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


MMs01806503
IBS-ZINC02218880