MMsINC Database Search


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MMsINC code: MMs02865558

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)C)CCc1ccc(nc1)N

InChI:

InChI=1/C19H22N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4508 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -2.24714	SlogP: 3.37227	Reactive groups: 0

Topological Properties
Globularity: 0.0934519	Sterimol/B1: 2.1284	Sterimol/B2: 4.21758	Sterimol/B3: 5.20332
Sterimol/B4: 5.96931	Sterimol/L: 17.968

Surface and Volume Properties
Accessible surface: 590.73	Positive charged surface: 417.352	Negative charged surface: 167.642	Volume: 328.875
Hydrophobic surface: 469.559	Hydrophilic surface: 121.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.