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AURORAFEINCHEMIE-ZINC04073816

 MMsINC code: MMs00466619
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCN(C)C)C1=O)C
InChI:   InChI=1/C21H28N4O3/c1-21-19-15(16-12-14(28-4)6-7-17(16)22-19)8-11-25(21)18(26)13-24(20(21)27)10-5-9-23(2)3/h6-7,12,22H,5,8-11,13H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -2.74438  SlogP: 1.88177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632648  Sterimol/B1: 1.969  Sterimol/B2: 4.69326  Sterimol/B3: 5.93422
  Sterimol/B4: 5.9829  Sterimol/L: 20.0911 
 
 Surface and Volume Properties
  Accessible surface: 657.197  Positive charged surface: 516.743  Negative charged surface: 135.582  Volume: 376.25
  Hydrophobic surface: 556.45  Hydrophilic surface: 100.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00466620
AURORAFEINCHEMIE-ZINC04073816