MMsINC Database Search


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MMsINC code: MMs02360231

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CC

InChI:

InChI=1/C17H15NO2/c1-2-20-17(19)16-12-13-8-6-7-11-15(13)18(16)14-9-4-3-5-10-14/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4611 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.25451	SlogP: 3.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0689701	Sterimol/B1: 3.17328	Sterimol/B2: 3.61645	Sterimol/B3: 4.11982
Sterimol/B4: 6.0935	Sterimol/L: 14.2454

Surface and Volume Properties
Accessible surface: 485.157	Positive charged surface: 285.816	Negative charged surface: 193.929	Volume: 265.625
Hydrophobic surface: 425.426	Hydrophilic surface: 59.731

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.