MMsINC Database Search


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MMsINC code: MMs00173071

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1nccc(c1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2/c1-12-3-5-15(6-4-12)21-11-14(10-17(21)22)18(23)20-16-9-13(2)7-8-19-16/h3-9,14H,10-11H2,1-2H3,(H,19,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4999 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.26561	SlogP: 2.69004	Reactive groups: 0

Topological Properties
Globularity: 0.0666959	Sterimol/B1: 2.92028	Sterimol/B2: 3.43504	Sterimol/B3: 3.9753
Sterimol/B4: 6.96495	Sterimol/L: 17.8744

Surface and Volume Properties
Accessible surface: 574.005	Positive charged surface: 370.183	Negative charged surface: 203.822	Volume: 304.25
Hydrophobic surface: 492.264	Hydrophilic surface: 81.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.