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CHEMDIV-ZINC04128440

 MMsINC code: MMs00928367
Type: Neutral
Formula: C21H35N3O4
SMILES:   O1CCCC1CN(C(=O)C1NC(=O)CC1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H35N3O4/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h15-17H,3-14H2,1-2H3,(H,22,27)(H,23,25)/t16-,17+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=166.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.528 g/mol  logS: -3.25714  SlogP: 1.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40871  Sterimol/B1: 2.49135  Sterimol/B2: 4.5424  Sterimol/B3: 7.69256
  Sterimol/B4: 7.92652  Sterimol/L: 13.2073 
 
 Surface and Volume Properties
  Accessible surface: 631.747  Positive charged surface: 471.522  Negative charged surface: 160.226  Volume: 391.875
  Hydrophobic surface: 517.08  Hydrophilic surface: 114.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.