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ANALYTICONDISCOVERY-ZINC03839121

 MMsINC code: MMs00026397
Type: Neutral
Formula: C21H37N5O4
SMILES:   O=C(N(CC(=O)N)C)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)CC(C)(C)C
InChI:   InChI=1/C21H37N5O4/c1-21(2,3)12-17(28)26-11-10-15(18(26)19(29)25(4)13-16(22)27)24-20(30)23-14-8-6-5-7-9-14/h14-15,18H,5-13H2,1-4H3,(H2,22,27)(H2,23,24,30)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=75.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -3.59259  SlogP: 0.9677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527709  Sterimol/B1: 3.40398  Sterimol/B2: 4.01496  Sterimol/B3: 4.84981
  Sterimol/B4: 7.35322  Sterimol/L: 19.8121 
 
 Surface and Volume Properties
  Accessible surface: 722.97  Positive charged surface: 560.676  Negative charged surface: 162.295  Volume: 422
  Hydrophobic surface: 501.177  Hydrophilic surface: 221.793
 
 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.