MMsINC Database Search


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MMsINC code: MMs01443911

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(C)c1ccccc1NCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H20N2O2/c1-12-8-9-16(13(2)10-12)20-18(22)11-19-17-7-5-4-6-15(17)14(3)21/h4-10,19H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.437 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.12443	SlogP: 3.55664	Reactive groups: 0

Topological Properties
Globularity: 0.0159105	Sterimol/B1: 2.70927	Sterimol/B2: 2.89702	Sterimol/B3: 3.66232
Sterimol/B4: 6.44307	Sterimol/L: 17.3104

Surface and Volume Properties
Accessible surface: 574.993	Positive charged surface: 351.325	Negative charged surface: 223.668	Volume: 299.125
Hydrophobic surface: 499.207	Hydrophilic surface: 75.786

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.