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ANALYTICONDISCOVERY-ZINC08299575

 MMsINC code: MMs00040978
Type: Ionized
Formula: C20H35N6O4+
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CC[NH2+]CC1
InChI:   InChI=1/C20H34N6O4/c1-13(2)23-20(30)25-10-11-26(19(29)14-5-8-21-9-6-14)16(12-25)18(28)24-15-4-3-7-22-17(15)27/h13-16,21H,3-12H2,1-2H3,(H,22,27)(H,23,30)(H,24,28)/p+1/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=30.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.538 g/mol  logS: -1.31711  SlogP: -2.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890803  Sterimol/B1: 2.30394  Sterimol/B2: 5.24117  Sterimol/B3: 6.88005
  Sterimol/B4: 7.40832  Sterimol/L: 16.5276 
 
 Surface and Volume Properties
  Accessible surface: 714.247  Positive charged surface: 578.026  Negative charged surface: 136.221  Volume: 412.75
  Hydrophobic surface: 490.418  Hydrophilic surface: 223.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00040977
ANALYTICONDISCOVERY-ZINC08299575