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ENAMINE-ZINC02651649

 MMsINC code: MMs01275832
Type: Neutral
Formula: C19H30N4O
SMILES:   O=C(NCC1CCCCC1)C(N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H30N4O/c1-16(19(24)21-15-17-7-3-2-4-8-17)22-11-13-23(14-12-22)18-9-5-6-10-20-18/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.476 g/mol  logS: -3.08629  SlogP: 2.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382234  Sterimol/B1: 2.03381  Sterimol/B2: 2.78176  Sterimol/B3: 5.17479
  Sterimol/B4: 5.41194  Sterimol/L: 20.3718 
 
 Surface and Volume Properties
  Accessible surface: 622.23  Positive charged surface: 489.689  Negative charged surface: 132.541  Volume: 342.875
  Hydrophobic surface: 552.189  Hydrophilic surface: 70.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01275833
ENAMINE-ZINC02651649