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MMsINC code: MMs01083934

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

Oc1ccc(cc1)CCNCC(=O)Nc1cc(nc2c1cccc2)N(C)C

InChI:

InChI=1/C21H24N4O2/c1-25(2)20-13-19(17-5-3-4-6-18(17)23-20)24-21(27)14-22-12-11-15-7-9-16(26)10-8-15/h3-10,13,22,26H,11-12,14H2,1-2H3,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.909 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.64854	SlogP: 2.77717	Reactive groups: 0

Topological Properties
Globularity: 0.0224121	Sterimol/B1: 2.40211	Sterimol/B2: 3.35829	Sterimol/B3: 3.77436
Sterimol/B4: 9.78401	Sterimol/L: 20.2951

Surface and Volume Properties
Accessible surface: 679.949	Positive charged surface: 484.319	Negative charged surface: 190.38	Volume: 362.875
Hydrophobic surface: 555.493	Hydrophilic surface: 124.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01083935
CHEMSTAR-ZINC03143992