MMsINC Database Search


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MMsINC code: MMs01669086

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NC(C(=O)NCCC)C)c1cc(ccc1)C

InChI:

InChI=1/C14H20N2O2/c1-4-8-15-13(17)11(3)16-14(18)12-7-5-6-10(2)9-12/h5-7,9,11H,4,8H2,1-3H3,(H,15,17)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9848 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.03369	SlogP: 1.63952	Reactive groups: 0

Topological Properties
Globularity: 0.033636	Sterimol/B1: 2.55781	Sterimol/B2: 3.65787	Sterimol/B3: 4.19789
Sterimol/B4: 4.77588	Sterimol/L: 17.9597

Surface and Volume Properties
Accessible surface: 528.81	Positive charged surface: 341.91	Negative charged surface: 186.9	Volume: 260
Hydrophobic surface: 409.378	Hydrophilic surface: 119.432

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