MMsINC Database Search


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MMsINC code: MMs00284829

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C14H18N2O3/c1-10-5-2-3-7-12(10)16-14(18)13(17)15-9-11-6-4-8-19-11/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,15,17)(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1106 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.61503	SlogP: 1.22872	Reactive groups: 0

Topological Properties
Globularity: 0.0202683	Sterimol/B1: 1.969	Sterimol/B2: 3.045	Sterimol/B3: 3.15591
Sterimol/B4: 6.84008	Sterimol/L: 16.7295

Surface and Volume Properties
Accessible surface: 516.731	Positive charged surface: 351.829	Negative charged surface: 164.902	Volume: 256.375
Hydrophobic surface: 421.984	Hydrophilic surface: 94.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.