MMsINC Database Search


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MMsINC code: MMs00528156

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1C)C)C

InChI:

InChI=1/C15H17NO/c1-9-7-10(2)14-12(8-9)11-5-4-6-13(17)15(11)16(14)3/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2933 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.92857	SlogP: 3.67331	Reactive groups: 0

Topological Properties
Globularity: 0.0421704	Sterimol/B1: 2.36008	Sterimol/B2: 2.87012	Sterimol/B3: 3.00877
Sterimol/B4: 7.28055	Sterimol/L: 12.4429

Surface and Volume Properties
Accessible surface: 442.576	Positive charged surface: 295.783	Negative charged surface: 141.189	Volume: 236.125
Hydrophobic surface: 401.907	Hydrophilic surface: 40.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.