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IBS-ZINC02329616

 MMsINC code: MMs01834024
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CC[NH+](CC4)CC)c3oc1nc2CCC
InChI:   InChI=1/C23H31N5O2/c1-5-7-17-16-13-29-23(3,4)12-15(16)18-19-20(30-22(18)26-17)21(25-14-24-19)28-10-8-27(6-2)9-11-28/h14H,5-13H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.628  SlogP: 2.56594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341631  Sterimol/B1: 2.18606  Sterimol/B2: 2.98559  Sterimol/B3: 3.74645
  Sterimol/B4: 11.1536  Sterimol/L: 18.5861 
 
 Surface and Volume Properties
  Accessible surface: 710.276  Positive charged surface: 576.105  Negative charged surface: 129.176  Volume: 415.25
  Hydrophobic surface: 493.841  Hydrophilic surface: 216.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01834023
IBS-ZINC02329616