MMsINC Database Search


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MMsINC code: MMs01818707

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1cc2c([nH]c(C)c2C(=O)CN2CCN(CC2)c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.415 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.16506	SlogP: 2.88482	Reactive groups: 0

Topological Properties
Globularity: 0.0315058	Sterimol/B1: 2.39977	Sterimol/B2: 3.32177	Sterimol/B3: 3.72675
Sterimol/B4: 9.25953	Sterimol/L: 19.1942

Surface and Volume Properties
Accessible surface: 644.674	Positive charged surface: 463.371	Negative charged surface: 176.083	Volume: 359.5
Hydrophobic surface: 558.956	Hydrophilic surface: 85.718

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: no related molecules available.