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IBS-ZINC05461104

 MMsINC code: MMs01950703
Type: Ionized
Formula: C19H27N6O4+
SMILES:   O(CC(O)Cn1c2c(nc1NCC[NH3+])N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.28402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -2.8696  SlogP: 0.19342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589246  Sterimol/B1: 2.45433  Sterimol/B2: 5.53283  Sterimol/B3: 6.15885
  Sterimol/B4: 7.67546  Sterimol/L: 18.3306 
 
 Surface and Volume Properties
  Accessible surface: 705.306  Positive charged surface: 559.17  Negative charged surface: 146.136  Volume: 381.75
  Hydrophobic surface: 496.305  Hydrophilic surface: 209.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01950702
IBS-ZINC05461104