MMsINC Database Search


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MMsINC code: MMs00764068

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(C(=O)NC1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O2/c18-14(15(19)17-10-5-1-2-6-10)12-9-16-13-8-4-3-7-11(12)13/h3-4,7-10,16H,1-2,5-6H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6931 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.10818	SlogP: 2.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0385725	Sterimol/B1: 2.49321	Sterimol/B2: 3.3008	Sterimol/B3: 3.70576
Sterimol/B4: 5.96638	Sterimol/L: 16.0776

Surface and Volume Properties
Accessible surface: 490.694	Positive charged surface: 301.138	Negative charged surface: 183.713	Volume: 249.5
Hydrophobic surface: 380.489	Hydrophilic surface: 110.205

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.