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ANALYTICONDISCOVERY-ZINC04277886

 MMsINC code: MMs00035425
Type: Neutral
Formula: C16H28N4O3
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CCNC1)C(=O)C
InChI:   InChI=1/C16H28N4O3/c1-11(21)20-8-7-18-10-14(20)16(23)19-13(15(17)22)9-12-5-3-2-4-6-12/h12-14,18H,2-10H2,1H3,(H2,17,22)(H,19,23)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=115.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -3.03443  SlogP: -0.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793409  Sterimol/B1: 3.568  Sterimol/B2: 4.06073  Sterimol/B3: 4.58229
  Sterimol/B4: 6.80166  Sterimol/L: 14.3538 
 
 Surface and Volume Properties
  Accessible surface: 571.015  Positive charged surface: 451.387  Negative charged surface: 119.628  Volume: 318.25
  Hydrophobic surface: 416.983  Hydrophilic surface: 154.032
 
 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


MMs00035426
ANALYTICONDISCOVERY-ZINC04277886