MMsINC Database Search


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MMsINC code: MMs03943648

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OCCNC(=O)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-11-8-16-15(19)14(17-9-4-5-10-17)12-13-6-2-1-3-7-13/h1-7,9-10,14,18H,8,11-12H2,(H,16,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.668 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -1.52151	SlogP: 1.47587	Reactive groups: 0

Topological Properties
Globularity: 0.109514	Sterimol/B1: 2.99706	Sterimol/B2: 3.86449	Sterimol/B3: 4.17186
Sterimol/B4: 5.64655	Sterimol/L: 14.7312

Surface and Volume Properties
Accessible surface: 502.576	Positive charged surface: 332.299	Negative charged surface: 170.277	Volume: 262.75
Hydrophobic surface: 407.375	Hydrophilic surface: 95.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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.