MMsINC Database Search


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MMsINC code: MMs03401346

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N\N=C(\C)/c1ccc(N)cc1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H22N4O2/c1-3-4-18(24)21-17-11-7-15(8-12-17)19(25)23-22-13(2)14-5-9-16(20)10-6-14/h5-12H,3-4,20H2,1-2H3,(H,21,24)(H,23,25)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.227 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.49163	SlogP: 3.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0217178	Sterimol/B1: 2.83567	Sterimol/B2: 3.01194	Sterimol/B3: 4.50644
Sterimol/B4: 7.64295	Sterimol/L: 18.0074

Surface and Volume Properties
Accessible surface: 636.04	Positive charged surface: 407.009	Negative charged surface: 229.031	Volume: 335.25
Hydrophobic surface: 446.791	Hydrophilic surface: 189.249

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.