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ANALYTICONDISCOVERY-ZINC08299530

 MMsINC code: MMs00040938
Type: Ionized
Formula: C19H32N5O5+
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)COC)C(=O)C1CC[NH2+]CC1
InChI:   InChI=1/C19H31N5O5/c1-29-12-16(25)23-9-10-24(19(28)13-4-7-20-8-5-13)15(11-23)18(27)22-14-3-2-6-21-17(14)26/h13-15,20H,2-12H2,1H3,(H,21,26)(H,22,27)/p+1/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.495 g/mol  logS: -0.96411  SlogP: -2.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858179  Sterimol/B1: 2.42128  Sterimol/B2: 3.62853  Sterimol/B3: 4.04507
  Sterimol/B4: 12.1992  Sterimol/L: 16.6845 
 
 Surface and Volume Properties
  Accessible surface: 697.422  Positive charged surface: 574.779  Negative charged surface: 122.643  Volume: 392.375
  Hydrophobic surface: 475.281  Hydrophilic surface: 222.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00040937
ANALYTICONDISCOVERY-ZINC08299530