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ASINEX-ZINC04487599

 MMsINC code: MMs00341212
Type: Neutral
Formula: C21H30N4O2
SMILES:   O=C1NC2C(NC1CC(=O)N1CCN(CC1)Cc1ccccc1)CCCC2
InChI:   InChI=1/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -2.39794  SlogP: 1.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601863  Sterimol/B1: 2.68164  Sterimol/B2: 3.32102  Sterimol/B3: 4.32971
  Sterimol/B4: 6.50197  Sterimol/L: 19.5648 
 
 Surface and Volume Properties
  Accessible surface: 652.556  Positive charged surface: 486.545  Negative charged surface: 166.011  Volume: 369.375
  Hydrophobic surface: 550.068  Hydrophilic surface: 102.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00341213
ASINEX-ZINC04487599