MMsINC Database Search


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MMsINC code: MMs00716993

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(NCc1ccc(cc1)C)C(=O)NCCC

InChI:

InChI=1/C13H18N2O2/c1-3-8-14-12(16)13(17)15-9-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1742 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.70648	SlogP: 1.40382	Reactive groups: 0

Topological Properties
Globularity: 0.0424472	Sterimol/B1: 2.43662	Sterimol/B2: 3.61646	Sterimol/B3: 3.62119
Sterimol/B4: 4.7969	Sterimol/L: 18.1478

Surface and Volume Properties
Accessible surface: 510.832	Positive charged surface: 334.015	Negative charged surface: 176.816	Volume: 241.625
Hydrophobic surface: 384.754	Hydrophilic surface: 126.078

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.