MMsINC Database Search


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MMsINC code: MMs02161124

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C1Nc2c(cc(cc2C)CCCC)C(=C1)C

InChI:

InChI=1/C15H19NO/c1-4-5-6-12-7-11(3)15-13(9-12)10(2)8-14(17)16-15/h7-9H,4-6H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0766 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -4.72564	SlogP: 3.69299	Reactive groups: 0

Topological Properties
Globularity: 0.0645509	Sterimol/B1: 2.07955	Sterimol/B2: 4.21177	Sterimol/B3: 4.85191
Sterimol/B4: 5.72064	Sterimol/L: 14.8387

Surface and Volume Properties
Accessible surface: 481.62	Positive charged surface: 312.525	Negative charged surface: 169.094	Volume: 241.625
Hydrophobic surface: 394.605	Hydrophilic surface: 87.015

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.