MMsINC Database Search


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MMsINC code: MMs02888976

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

o1nc(nc1-c1ccc(cc1)CCCCC)-c1ccncc1

InChI:

InChI=1/C18H19N3O/c1-2-3-4-5-14-6-8-16(9-7-14)18-20-17(21-22-18)15-10-12-19-13-11-15/h6-13H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.217 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -7.31423	SlogP: 4.53127	Reactive groups: 0

Topological Properties
Globularity: 0.0259087	Sterimol/B1: 2.52032	Sterimol/B2: 3.83145	Sterimol/B3: 4.23241
Sterimol/B4: 5.03034	Sterimol/L: 20.2187

Surface and Volume Properties
Accessible surface: 587.142	Positive charged surface: 392.836	Negative charged surface: 194.306	Volume: 297.5
Hydrophobic surface: 497.732	Hydrophilic surface: 89.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules: no related molecules available.