MMsINC Database Search


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MMsINC code: MMs01609882

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(N1CCCC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O/c18-15(17-9-3-4-10-17)8-7-12-11-16-14-6-2-1-5-13(12)14/h1-2,5-6,11,16H,3-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7016 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.21069	SlogP: 2.72287	Reactive groups: 0

Topological Properties
Globularity: 0.0903536	Sterimol/B1: 2.51133	Sterimol/B2: 3.46453	Sterimol/B3: 4.17533
Sterimol/B4: 6.73933	Sterimol/L: 14.9874

Surface and Volume Properties
Accessible surface: 495.339	Positive charged surface: 336.923	Negative charged surface: 153.697	Volume: 252.25
Hydrophobic surface: 414.627	Hydrophilic surface: 80.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.