MMsINC Database Search


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MMsINC code: MMs00089131

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

OC1(C2CCN(CC2)C1=C)c1ccc(cc1)C

InChI:

InChI=1/C15H19NO/c1-11-3-5-13(6-4-11)15(17)12(2)16-9-7-14(15)8-10-16/h3-6,14,17H,2,7-10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.687 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -2.86704	SlogP: 2.73342	Reactive groups: 1

Topological Properties
Globularity: 0.198858	Sterimol/B1: 3.46683	Sterimol/B2: 3.58434	Sterimol/B3: 4.46642
Sterimol/B4: 4.91901	Sterimol/L: 12.6325

Surface and Volume Properties
Accessible surface: 437.223	Positive charged surface: 310.585	Negative charged surface: 126.638	Volume: 239.5
Hydrophobic surface: 359.078	Hydrophilic surface: 78.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.