MMsINC Database Search


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MMsINC code: MMs01172767

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C19H22N4O/c1-4-10-20-19(24)18-13-16(17-9-6-11-22(17)3)21-23(18)15-8-5-7-14(2)12-15/h5-9,11-13H,4,10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2089 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.54195	SlogP: 3.68522	Reactive groups: 0

Topological Properties
Globularity: 0.0534243	Sterimol/B1: 2.49368	Sterimol/B2: 3.2028	Sterimol/B3: 3.73206
Sterimol/B4: 11.2548	Sterimol/L: 15.6802

Surface and Volume Properties
Accessible surface: 623.869	Positive charged surface: 399.584	Negative charged surface: 224.284	Volume: 332
Hydrophobic surface: 525.551	Hydrophilic surface: 98.318

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.