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ASINEX-ZINC04718932

 MMsINC code: MMs00364803
Type: Ionized
Formula: C20H42N4O4+2
SMILES:   O1CCN(CCOCCN(CC1)C(=O)C([NH3+])C(CC)C)C(=O)C([NH3+])C(CC)C
InChI:   InChI=1/C20H40N4O4/c1-5-15(3)17(21)19(25)23-7-11-27-13-9-24(10-14-28-12-8-23)20(26)18(22)16(4)6-2/h15-18H,5-14,21-22H2,1-4H3/p+2/t15-,16+,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=94.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.58 g/mol  logS: -1.9837  SlogP: -0.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890622  Sterimol/B1: 3.17409  Sterimol/B2: 3.78594  Sterimol/B3: 5.17021
  Sterimol/B4: 5.80236  Sterimol/L: 20.273 
 
 Surface and Volume Properties
  Accessible surface: 699.794  Positive charged surface: 581.73  Negative charged surface: 118.065  Volume: 428.125
  Hydrophobic surface: 486.669  Hydrophilic surface: 213.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs00364802
ASINEX-ZINC04718932