MMsINC Database Search


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MMsINC code: MMs01737182

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CC1)C

InChI:

InChI=1/C16H18N2O2/c1-16-7-5-14(19)18(16)8-6-11-12-9-10(20-2)3-4-13(12)17-15(11)16/h3-4,9,17H,5-8H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1687 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.66183	SlogP: 2.88167	Reactive groups: 0

Topological Properties
Globularity: 0.076645	Sterimol/B1: 2.29706	Sterimol/B2: 3.29996	Sterimol/B3: 5.38392
Sterimol/B4: 5.51583	Sterimol/L: 14.9011

Surface and Volume Properties
Accessible surface: 484.501	Positive charged surface: 341.368	Negative charged surface: 137.734	Volume: 264.125
Hydrophobic surface: 400.236	Hydrophilic surface: 84.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.