MMsINC Database Search


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MMsINC code: MMs01322707

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NC1CC1

InChI:

InChI=1/C14H18N2O3/c1-16(2)12-7-3-10(4-8-12)14(18)19-9-13(17)15-11-5-6-11/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2081 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.41897	SlogP: 1.188	Reactive groups: 0

Topological Properties
Globularity: 0.014174	Sterimol/B1: 2.7384	Sterimol/B2: 2.9218	Sterimol/B3: 3.92393
Sterimol/B4: 4.35391	Sterimol/L: 17.8069

Surface and Volume Properties
Accessible surface: 536.98	Positive charged surface: 381.196	Negative charged surface: 155.784	Volume: 262.125
Hydrophobic surface: 401.365	Hydrophilic surface: 135.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.