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ASINEX-ZINC04718930

 MMsINC code: MMs00364799
Type: Ionized
Formula: C20H41N4O4+
SMILES:   O1CCN(CCOCCN(CC1)C(=O)C([NH3+])C(CC)C)C(=O)C(N)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+1/t15-,16+,17+,18-

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Potential Energy
Epot(MMFF94)=91.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.572 g/mol  logS: -2.00809  SlogP: -0.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877677  Sterimol/B1: 2.68674  Sterimol/B2: 3.27839  Sterimol/B3: 4.99396
  Sterimol/B4: 7.95297  Sterimol/L: 18.9023 
 
 Surface and Volume Properties
  Accessible surface: 697.577  Positive charged surface: 565.113  Negative charged surface: 132.464  Volume: 426.125
  Hydrophobic surface: 492.344  Hydrophilic surface: 205.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00364798
ASINEX-ZINC04718930