MMsINC Database Search


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MMsINC code: MMs02128917

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCN(CC2)C)c1C

InChI:

InChI=1/C16H19N3O2/c1-12-14(16(20)19-10-8-18(2)9-11-19)15(17-21-12)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2379 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.82667	SlogP: 2.03762	Reactive groups: 0

Topological Properties
Globularity: 0.168963	Sterimol/B1: 2.22553	Sterimol/B2: 3.66493	Sterimol/B3: 4.14277
Sterimol/B4: 10.3097	Sterimol/L: 12.3446

Surface and Volume Properties
Accessible surface: 496.797	Positive charged surface: 324.245	Negative charged surface: 172.553	Volume: 280.625
Hydrophobic surface: 440.88	Hydrophilic surface: 55.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02128918
MAYBRIDGE-ZINC00081313