MMsINC Database Search


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MMsINC code: MMs01864945

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(c2c(cccc2)C12NCCc1c2[nH]c2c1cccc2)CO

InChI:

InChI=1/C19H17N3O2/c23-11-22-16-8-4-2-6-14(16)19(18(22)24)17-13(9-10-20-19)12-5-1-3-7-15(12)21-17/h1-8,20-21,23H,9-11H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.874 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.26787	SlogP: 2.16507	Reactive groups: 0

Topological Properties
Globularity: 0.22816	Sterimol/B1: 3.88912	Sterimol/B2: 3.93567	Sterimol/B3: 5.02346
Sterimol/B4: 5.78133	Sterimol/L: 13.8659

Surface and Volume Properties
Accessible surface: 538.303	Positive charged surface: 337.329	Negative charged surface: 195.13	Volume: 298.875
Hydrophobic surface: 418.867	Hydrophilic surface: 119.436

Pharmacophoric Properties
Hydrogen bond donors: 3	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.