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PUBCHEM-ZINC06820988

 MMsINC code: MMs03867505
Type: Neutral
Formula: C27H32N6O4
SMILES:   O1c2cc(ccc2OC1)CN(C(CC)C(=O)NC1CCCC1)C(=O)Cn1nc(nn1)-c1ccc(c
c1)C
InChI:   InChI=1/C27H32N6O4/c1-3-22(27(35)28-21-6-4-5-7-21)32(15-19-10-13-23-24(14-19)37-17-36-23)25(34)16-33-30-26(29-31-33)20-11-8-18(2)9-12-20/h8-14,21-22H,3-7,15-17H2,1-2H3,(H,28,35)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=137.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.591 g/mol  logS: -5.8361  SlogP: 3.77622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24878  Sterimol/B1: 2.23037  Sterimol/B2: 4.36971  Sterimol/B3: 8.57611
  Sterimol/B4: 10.1173  Sterimol/L: 18.0312 
 
 Surface and Volume Properties
  Accessible surface: 812.097  Positive charged surface: 525.83  Negative charged surface: 286.267  Volume: 481.375
  Hydrophobic surface: 645.012  Hydrophilic surface: 167.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.