MMsINC Database Search


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MMsINC code: MMs00061750

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(N1CCC(CC1)C)\C=C/c1ccccc1

InChI:

InChI=1/C15H19NO/c1-13-9-11-16(12-10-13)15(17)8-7-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.797 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.20021	SlogP: 2.9583	Reactive groups: 0

Topological Properties
Globularity: 0.0809492	Sterimol/B1: 2.36898	Sterimol/B2: 3.14542	Sterimol/B3: 4.55382
Sterimol/B4: 5.21777	Sterimol/L: 14.4279

Surface and Volume Properties
Accessible surface: 476.309	Positive charged surface: 329.178	Negative charged surface: 147.131	Volume: 248.25
Hydrophobic surface: 441.199	Hydrophilic surface: 35.11

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.