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IBS-ZINC01872603

 MMsINC code: MMs01779383
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(N(C)C)cc1)-c1ccc(OCCC)cc1
InChI:   InChI=1/C24H25N5O2/c1-4-13-30-18-11-7-16(8-12-18)22-21-20(15-5-9-17(10-6-15)29(2)3)19(14-25)23(26)31-24(21)28-27-22/h5-12,20H,4,13,26H2,1-3H3,(H,27,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=123.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.9367  SlogP: 4.14968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17832  Sterimol/B1: 4.47665  Sterimol/B2: 5.33962  Sterimol/B3: 6.45019
  Sterimol/B4: 7.38754  Sterimol/L: 16.9402 
 
 Surface and Volume Properties
  Accessible surface: 703.59  Positive charged surface: 479.55  Negative charged surface: 224.04  Volume: 405.625
  Hydrophobic surface: 494.117  Hydrophilic surface: 209.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.