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ANALYTICONDISCOVERY-ZINC08299530

 MMsINC code: MMs00040937
Type: Neutral
Formula: C19H31N5O5
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)COC)C(=O)C1CCNCC1
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)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=130.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.487 g/mol  logS: -0.9885  SlogP: -1.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680476  Sterimol/B1: 2.54143  Sterimol/B2: 2.70431  Sterimol/B3: 4.10899
  Sterimol/B4: 12.1148  Sterimol/L: 17.1769 
 
 Surface and Volume Properties
  Accessible surface: 679.957  Positive charged surface: 570.719  Negative charged surface: 109.239  Volume: 382.5
  Hydrophobic surface: 504.586  Hydrophilic surface: 175.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00040938
ANALYTICONDISCOVERY-ZINC08299530