MMsINC Database Search


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MMsINC code: MMs02671361

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(O)CNc1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N4O2/c1-22(2)15-9-7-14(8-10-15)20-11-16(24)12-23-13-21-18-6-4-3-5-17(18)19(23)25/h3-10,13,16,20,24H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5003 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.29741	SlogP: 2.3412	Reactive groups: 0

Topological Properties
Globularity: 0.0359722	Sterimol/B1: 2.80284	Sterimol/B2: 3.42391	Sterimol/B3: 4.12365
Sterimol/B4: 4.77131	Sterimol/L: 20.8132

Surface and Volume Properties
Accessible surface: 619.428	Positive charged surface: 437.56	Negative charged surface: 181.868	Volume: 333.875
Hydrophobic surface: 511.478	Hydrophilic surface: 107.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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.