MMsINC Database Search


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MMsINC code: MMs02339935

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(NC(=O)CN(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-19(12-14-8-4-2-5-9-14)13-16(20)18-17(21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1306 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.58411	SlogP: 2.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0495086	Sterimol/B1: 2.35067	Sterimol/B2: 3.39803	Sterimol/B3: 4.33154
Sterimol/B4: 5.55862	Sterimol/L: 18.5071

Surface and Volume Properties
Accessible surface: 546.09	Positive charged surface: 334.49	Negative charged surface: 211.6	Volume: 282.875
Hydrophobic surface: 470.341	Hydrophilic surface: 75.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02339936
NCID-ZINC01713438