MMsINC Database Search


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MMsINC code: MMs00449298

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

OC=1c2c(N(CC)C(=O)C=1CCCC)cccc2

InChI:

InChI=1/C15H19NO2/c1-3-5-8-12-14(17)11-9-6-7-10-13(11)16(4-2)15(12)18/h6-7,9-10,17H,3-5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3942 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.6731	SlogP: 3.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0732401	Sterimol/B1: 2.13768	Sterimol/B2: 4.16509	Sterimol/B3: 5.10443
Sterimol/B4: 5.20982	Sterimol/L: 14.421

Surface and Volume Properties
Accessible surface: 476.086	Positive charged surface: 323.656	Negative charged surface: 152.43	Volume: 252.125
Hydrophobic surface: 377.694	Hydrophilic surface: 98.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.