MMsINC Database Search


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MMsINC code: MMs02626916

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

OC(C(n1cc(nc1)C(=O)N)CCc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3223 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.32184	SlogP: 2.78537	Reactive groups: 0

Topological Properties
Globularity: 0.139119	Sterimol/B1: 2.61298	Sterimol/B2: 2.93163	Sterimol/B3: 5.19986
Sterimol/B4: 8.19512	Sterimol/L: 13.7822

Surface and Volume Properties
Accessible surface: 572.688	Positive charged surface: 345.982	Negative charged surface: 217.506	Volume: 321.625
Hydrophobic surface: 380.307	Hydrophilic surface: 192.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.