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NIH-ZINC06530608

 MMsINC code: MMs02539202
Type: Neutral
Formula: C26H37N7O3
SMILES:   O1CCCC1Cn1nnnc1C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN1CCOCC1)CC
InChI:   InChI=1/C26H37N7O3/c1-3-24(25-28-29-30-33(25)18-22-5-4-12-36-22)32(9-8-31-10-13-35-14-11-31)17-21-16-20-15-19(2)6-7-23(20)27-26(21)34/h6-7,15-16,22,24H,3-5,8-14,17-18H2,1-2H3,(H,27,34)/t22-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=125.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.628 g/mol  logS: -3.45427  SlogP: 2.64342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16647  Sterimol/B1: 2.12699  Sterimol/B2: 3.85873  Sterimol/B3: 7.55637
  Sterimol/B4: 7.63096  Sterimol/L: 16.7046 
 
 Surface and Volume Properties
  Accessible surface: 761.21  Positive charged surface: 539.816  Negative charged surface: 187.902  Volume: 483
  Hydrophobic surface: 647.514  Hydrophilic surface: 113.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02539203
NIH-ZINC06530608