MMsINC Database Search


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MMsINC code: MMs00869237

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

OCCCNc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H19N3O/c21-12-6-11-18-17-19-15-9-4-5-10-16(15)20(17)13-14-7-2-1-3-8-14/h1-5,7-10,21H,6,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5001 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.86392	SlogP: 3.1453	Reactive groups: 0

Topological Properties
Globularity: 0.0831135	Sterimol/B1: 2.15518	Sterimol/B2: 2.30509	Sterimol/B3: 4.78585
Sterimol/B4: 9.86605	Sterimol/L: 14.936

Surface and Volume Properties
Accessible surface: 547.061	Positive charged surface: 352.827	Negative charged surface: 194.234	Volume: 288.625
Hydrophobic surface: 446.169	Hydrophilic surface: 100.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.