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ANALYTICONDISCOVERY-ZINC05414119

 MMsINC code: MMs00036898
Type: Neutral
Formula: C21H35N5O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CCCCC1
InChI:   InChI=1/C21H35N5O4/c1-14(2)23-21(30)25-11-12-26(20(29)15-7-4-3-5-8-15)17(13-25)19(28)24-16-9-6-10-22-18(16)27/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=100.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -3.12022  SlogP: 0.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870299  Sterimol/B1: 3.4281  Sterimol/B2: 4.69214  Sterimol/B3: 4.95461
  Sterimol/B4: 8.70641  Sterimol/L: 16.3134 
 
 Surface and Volume Properties
  Accessible surface: 693.721  Positive charged surface: 530.337  Negative charged surface: 163.384  Volume: 410.125
  Hydrophobic surface: 520.482  Hydrophilic surface: 173.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.