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IBS-ZINC02399070

 MMsINC code: MMs01851205
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NCCC(C)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(C)C)cccc3
InChI:   InChI=1/C25H29N5O/c1-15(2)13-14-27-25(31)21-22-24(29-20-8-6-5-7-19(20)28-22)30(23(21)26)18-11-9-17(10-12-18)16(3)4/h5-12,15-16H,13-14,26H2,1-4H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -7.61232  SlogP: 5.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429253  Sterimol/B1: 2.2095  Sterimol/B2: 2.86528  Sterimol/B3: 5.56344
  Sterimol/B4: 10.8887  Sterimol/L: 19.8927 
 
 Surface and Volume Properties
  Accessible surface: 759.005  Positive charged surface: 496.064  Negative charged surface: 262.941  Volume: 421.125
  Hydrophobic surface: 552.694  Hydrophilic surface: 206.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.