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ANALYTICONDISCOVERY-ZINC08299575

 MMsINC code: MMs00040977
Type: Neutral
Formula: C20H34N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C1CCNCC1
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)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=95.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.53 g/mol  logS: -1.3415  SlogP: -0.9884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875103  Sterimol/B1: 3.4099  Sterimol/B2: 4.79118  Sterimol/B3: 5.46855
  Sterimol/B4: 8.15253  Sterimol/L: 16.2043 
 
 Surface and Volume Properties
  Accessible surface: 687.075  Positive charged surface: 539.746  Negative charged surface: 147.329  Volume: 403.375
  Hydrophobic surface: 483.442  Hydrophilic surface: 203.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00040978
ANALYTICONDISCOVERY-ZINC08299575