MMsINC Database Search


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MMsINC code: MMs00747785

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NC(C)c1ccccc1)C(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O2/c1-3-15-9-11-16(12-10-15)13-20-18(22)19(23)21-14(2)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,20,22)(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8065 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.78783	SlogP: 3.10447	Reactive groups: 0

Topological Properties
Globularity: 0.0459025	Sterimol/B1: 3.49987	Sterimol/B2: 3.60104	Sterimol/B3: 3.9022
Sterimol/B4: 4.49064	Sterimol/L: 20.5623

Surface and Volume Properties
Accessible surface: 615.71	Positive charged surface: 371.496	Negative charged surface: 244.213	Volume: 321.375
Hydrophobic surface: 483.148	Hydrophilic surface: 132.562

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.