MMsINC Database Search


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MMsINC code: MMs00264255

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C19H19NO2/c1-2-3-13-20-16-12-8-7-11-15(16)18(21)17(19(20)22)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3486 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.60497	SlogP: 4.2596	Reactive groups: 0

Topological Properties
Globularity: 0.0737708	Sterimol/B1: 2.17065	Sterimol/B2: 2.29663	Sterimol/B3: 4.08092
Sterimol/B4: 9.33565	Sterimol/L: 14.6417

Surface and Volume Properties
Accessible surface: 549.956	Positive charged surface: 337.382	Negative charged surface: 212.574	Volume: 296
Hydrophobic surface: 473.956	Hydrophilic surface: 76

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.