MMsINC Database Search


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MMsINC code: MMs01074252

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O2/c18-15(17-7-9-19-10-8-17)6-5-12-11-16-14-4-2-1-3-13(12)14/h1-4,11,16H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6239 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -1.94979	SlogP: 1.95927	Reactive groups: 0

Topological Properties
Globularity: 0.0916912	Sterimol/B1: 2.46454	Sterimol/B2: 2.73075	Sterimol/B3: 4.58886
Sterimol/B4: 6.76326	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 497.87	Positive charged surface: 351.743	Negative charged surface: 141.408	Volume: 256.625
Hydrophobic surface: 407.879	Hydrophilic surface: 89.991

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.