MMsINC Database Search


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MMsINC code: MMs00456001

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)C(NC(=O)N)C

InChI:

InChI=1/C19H23N3O2/c1-14(22-19(20)24)18(23)21-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H3,20,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0172 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.8837	SlogP: 2.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0867336	Sterimol/B1: 2.39076	Sterimol/B2: 3.6899	Sterimol/B3: 4.18673
Sterimol/B4: 8.53413	Sterimol/L: 17.4209

Surface and Volume Properties
Accessible surface: 619.279	Positive charged surface: 385.486	Negative charged surface: 233.793	Volume: 326.75
Hydrophobic surface: 435.383	Hydrophilic surface: 183.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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.