MMsINC Database Search


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MMsINC code: MMs00733171

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C(=O)NC(C)c1ccccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO2/c1-13-8-7-11-17(12-13)21-15(3)18(20)19-14(2)16-9-5-4-6-10-16/h4-12,14-15H,1-3H3,(H,19,20)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6899 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.50407	SlogP: 3.73522	Reactive groups: 0

Topological Properties
Globularity: 0.0815268	Sterimol/B1: 2.98921	Sterimol/B2: 3.476	Sterimol/B3: 5.2207
Sterimol/B4: 5.23625	Sterimol/L: 17.0459

Surface and Volume Properties
Accessible surface: 562.4	Positive charged surface: 331.809	Negative charged surface: 230.591	Volume: 298.5
Hydrophobic surface: 486.224	Hydrophilic surface: 76.176

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

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.