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IBS-ZINC02411261

 MMsINC code: MMs01855293
Type: Neutral
Formula: C24H23N5O3
SMILES:   O1CCCC1CN1c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=C1c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H23N5O3/c1-26-21-20(22(30)27(2)24(26)31)29-14-19(17-10-9-15-6-3-4-7-16(15)12-17)28(23(29)25-21)13-18-8-5-11-32-18/h3-4,6-7,9-10,12,14,18H,5,8,11,13H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.48 g/mol  logS: -6.04524  SlogP: 3.6327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751816  Sterimol/B1: 3.85231  Sterimol/B2: 4.44783  Sterimol/B3: 4.55764
  Sterimol/B4: 6.98926  Sterimol/L: 17.8661 
 
 Surface and Volume Properties
  Accessible surface: 684.255  Positive charged surface: 481.657  Negative charged surface: 194.958  Volume: 401
  Hydrophobic surface: 578.19  Hydrophilic surface: 106.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.