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MMsINC code: MMs00402298

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)N1CCCCC1)C

InChI:

InChI=1/C16H19N3O2/c1-11-5-6-13-12(9-11)15(20)14(10-17-13)18-16(21)19-7-3-2-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1179 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.77686	SlogP: 3.26662	Reactive groups: 0

Topological Properties
Globularity: 0.0240766	Sterimol/B1: 2.70961	Sterimol/B2: 3.22508	Sterimol/B3: 3.2449
Sterimol/B4: 5.65017	Sterimol/L: 16.7045

Surface and Volume Properties
Accessible surface: 525.907	Positive charged surface: 377.29	Negative charged surface: 143.487	Volume: 276.375
Hydrophobic surface: 433.8	Hydrophilic surface: 92.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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.