MMsINC Database Search


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MMsINC code: MMs01419962

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-20(2)16-10-8-15(9-11-16)18(22)23-13-17(21)19-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7112 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.63449	SlogP: 2.4922	Reactive groups: 0

Topological Properties
Globularity: 0.0224058	Sterimol/B1: 3.61657	Sterimol/B2: 3.61883	Sterimol/B3: 3.74919
Sterimol/B4: 4.45019	Sterimol/L: 20.8912

Surface and Volume Properties
Accessible surface: 610.308	Positive charged surface: 413.025	Negative charged surface: 197.283	Volume: 312.25
Hydrophobic surface: 515.161	Hydrophilic surface: 95.147

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.