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IBS-ZINC05477837

 MMsINC code: MMs01951254
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(NC(CCCC(C)C)C)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3
InChI:   InChI=1/C26H31N5O/c1-16(2)9-7-11-18(4)28-26(32)22-23-25(30-21-14-6-5-13-20(21)29-23)31(24(22)27)19-12-8-10-17(3)15-19/h5-6,8,10,12-16,18H,7,9,11,27H2,1-4H3,(H,28,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -7.93953  SlogP: 5.40892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762073  Sterimol/B1: 3.60139  Sterimol/B2: 4.64132  Sterimol/B3: 5.40597
  Sterimol/B4: 9.76577  Sterimol/L: 18.8654 
 
 Surface and Volume Properties
  Accessible surface: 779.032  Positive charged surface: 500.805  Negative charged surface: 278.227  Volume: 440.5
  Hydrophobic surface: 611.069  Hydrophilic surface: 167.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.