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NIH-ZINC04103328

 MMsINC code: MMs02531911
Type: Neutral
Formula: C26H37N7O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C1(CCN(CC1)C)c1nnnn1CCOC
InChI:   InChI=1/C26H37N7O3/c1-19-6-7-23-20(15-19)16-21(24(34)27-23)17-32(18-22-5-4-13-36-22)26(8-10-31(2)11-9-26)25-28-29-30-33(25)12-14-35-3/h6-7,15-16,22H,4-5,8-14,17-18H2,1-3H3,(H,27,34)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=204.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.628 g/mol  logS: -3.32883  SlogP: 2.64342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221396  Sterimol/B1: 3.47705  Sterimol/B2: 3.85647  Sterimol/B3: 7.59676
  Sterimol/B4: 7.6608  Sterimol/L: 19.3878 
 
 Surface and Volume Properties
  Accessible surface: 755.446  Positive charged surface: 556.082  Negative charged surface: 165.162  Volume: 474.625
  Hydrophobic surface: 664.318  Hydrophilic surface: 91.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02531912
NIH-ZINC04103328