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AURORAFEINCHEMIE-ZINC04062120

 MMsINC code: MMs00464989
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCN(CC1)C)C
InChI:   InChI=1/C20H26N4O3/c1-22-7-9-23(10-8-22)13-19(25)24-12-17-15(11-18(24)20(26)27-2)14-5-3-4-6-16(14)21-17/h3-6,18,21H,7-13H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -2.4045  SlogP: 1.10797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541439  Sterimol/B1: 2.81071  Sterimol/B2: 3.72521  Sterimol/B3: 4.56417
  Sterimol/B4: 7.72993  Sterimol/L: 18.3076 
 
 Surface and Volume Properties
  Accessible surface: 639.561  Positive charged surface: 506.067  Negative charged surface: 128.566  Volume: 356.875
  Hydrophobic surface: 560.36  Hydrophilic surface: 79.201
 
 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


MMs00464990
AURORAFEINCHEMIE-ZINC04062120