MMsINC Database Search


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MMsINC code: MMs02346066

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1c2c3n(CCc3ccc2)c1-c1ccccc1)CC

InChI:

InChI=1/C19H17NO2/c1-2-22-19(21)16-15-10-6-9-14-11-12-20(17(14)15)18(16)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9222 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.85678	SlogP: 4.30747	Reactive groups: 0

Topological Properties
Globularity: 0.0732981	Sterimol/B1: 2.26709	Sterimol/B2: 2.48647	Sterimol/B3: 4.62662
Sterimol/B4: 9.24474	Sterimol/L: 13.16

Surface and Volume Properties
Accessible surface: 533.882	Positive charged surface: 317.675	Negative charged surface: 210.417	Volume: 290.75
Hydrophobic surface: 474.405	Hydrophilic surface: 59.477

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.