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MMsINC code: MMs02261574

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1N(CCCCCN)C(=O)c2c1cccc2

InChI:

InChI=1/C13H16N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8575 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.2314	SlogP: 1.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0544592	Sterimol/B1: 2.47962	Sterimol/B2: 3.47487	Sterimol/B3: 4.22441
Sterimol/B4: 4.58432	Sterimol/L: 16.0791

Surface and Volume Properties
Accessible surface: 477.395	Positive charged surface: 317.61	Negative charged surface: 159.785	Volume: 231.25
Hydrophobic surface: 333.343	Hydrophilic surface: 144.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02261575
NCID-ZINC01610730