MMsINC Database Search


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MMsINC code: MMs00081495

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2C)cccc3)C(=O)CC1

InChI:

InChI=1/C15H16N2O2/c1-10-11(12-4-2-3-5-13(12)16-10)8-9-17-14(18)6-7-15(17)19/h2-5,16H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8632 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.38977	SlogP: 2.16779	Reactive groups: 0

Topological Properties
Globularity: 0.0361477	Sterimol/B1: 2.20151	Sterimol/B2: 2.54232	Sterimol/B3: 2.95482
Sterimol/B4: 8.08671	Sterimol/L: 13.9942

Surface and Volume Properties
Accessible surface: 479.103	Positive charged surface: 287.765	Negative charged surface: 186.343	Volume: 249.625
Hydrophobic surface: 379.943	Hydrophilic surface: 99.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.