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FDA-ZINC00601281

 MMsINC code: MMs01725216
Type: Ionized
Formula: C21H33N6O3+
SMILES:   O=C1N(N=NN1CC)CC[NH+]1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC
InChI:   InChI=1/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -2.79975  SlogP: 1.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670468  Sterimol/B1: 2.35071  Sterimol/B2: 2.76366  Sterimol/B3: 5.25647
  Sterimol/B4: 9.96192  Sterimol/L: 20.8474 
 
 Surface and Volume Properties
  Accessible surface: 711.744  Positive charged surface: 530.327  Negative charged surface: 181.416  Volume: 415.75
  Hydrophobic surface: 601.508  Hydrophilic surface: 110.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs01725215
FDA-ZINC00601281