MMsINC Database Search


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MMsINC code: MMs02509236

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N2C(CCCC2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-14-13-8-4-5-9-17(13)15(19)12(16-14)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5922 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.56205	SlogP: 1.10857	Reactive groups: 0

Topological Properties
Globularity: 0.0721894	Sterimol/B1: 3.03766	Sterimol/B2: 3.45177	Sterimol/B3: 3.63828
Sterimol/B4: 5.17383	Sterimol/L: 14.333

Surface and Volume Properties
Accessible surface: 469.857	Positive charged surface: 298.261	Negative charged surface: 171.596	Volume: 252.25
Hydrophobic surface: 377.668	Hydrophilic surface: 92.189

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.