MMsINC Database Search


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MMsINC code: MMs00702829

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-22-15-7-8-16-14(12-20-17(16)11-15)9-10-19-18(21)13-5-3-2-4-6-13/h2-8,11-12,20H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3104 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.70066	SlogP: 3.14897	Reactive groups: 0

Topological Properties
Globularity: 0.0489201	Sterimol/B1: 2.03064	Sterimol/B2: 3.78299	Sterimol/B3: 3.87384
Sterimol/B4: 7.7594	Sterimol/L: 18.244

Surface and Volume Properties
Accessible surface: 568.87	Positive charged surface: 359.056	Negative charged surface: 205.092	Volume: 294.25
Hydrophobic surface: 468.733	Hydrophilic surface: 100.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.