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ANALYTICONDISCOVERY-ZINC05413469

 MMsINC code: MMs00036702
Type: Ionized
Formula: C18H34N5O3+
SMILES:   O=C(NC(CC1CCCCC1)C(=O)N)C1N(CC[NH2+]C1)C(=O)NC(C)C
InChI:   InChI=1/C18H33N5O3/c1-12(2)21-18(26)23-9-8-20-11-15(23)17(25)22-14(16(19)24)10-13-6-4-3-5-7-13/h12-15,20H,3-11H2,1-2H3,(H2,19,24)(H,21,26)(H,22,25)/p+1/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=30.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.502 g/mol  logS: -3.49832  SlogP: -0.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119912  Sterimol/B1: 2.482  Sterimol/B2: 3.07727  Sterimol/B3: 6.82767
  Sterimol/B4: 7.99408  Sterimol/L: 16.2208 
 
 Surface and Volume Properties
  Accessible surface: 637.139  Positive charged surface: 507.2  Negative charged surface: 129.939  Volume: 372.25
  Hydrophobic surface: 446.153  Hydrophilic surface: 190.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00036701
ANALYTICONDISCOVERY-ZINC05413469