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MMsINC code: MMs02498516

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1cc2c(nc3c(c2)cccc3C(=O)NCCN(C)C)cc1

InChI:

InChI=1/C19H21N3O2/c1-22(2)10-9-20-19(23)16-6-4-5-13-11-14-12-15(24-3)7-8-17(14)21-18(13)16/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.529 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.9145	SlogP: 2.688	Reactive groups: 0

Topological Properties
Globularity: 0.0134654	Sterimol/B1: 2.34846	Sterimol/B2: 2.35199	Sterimol/B3: 3.8547
Sterimol/B4: 8.32232	Sterimol/L: 19.4305

Surface and Volume Properties
Accessible surface: 604.99	Positive charged surface: 443.928	Negative charged surface: 149.15	Volume: 322.5
Hydrophobic surface: 534.569	Hydrophilic surface: 70.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02498517
NCID-ZINC05808484