MMsINC Database Search


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MMsINC code: MMs00874227

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

o1cccc1CN1CNC(=NC1)Nc1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H22N6O/c1-12-7-16-14(3)22-19(23-17(16)8-13(12)2)24-18-20-10-25(11-21-18)9-15-5-4-6-26-15/h4-8H,9-11H2,1-3H3,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8683 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -5.11267	SlogP: 3.20276	Reactive groups: 0

Topological Properties
Globularity: 0.0324636	Sterimol/B1: 3.15742	Sterimol/B2: 3.65148	Sterimol/B3: 3.87269
Sterimol/B4: 6.80983	Sterimol/L: 17.3854

Surface and Volume Properties
Accessible surface: 626.342	Positive charged surface: 416.578	Negative charged surface: 204.454	Volume: 340.625
Hydrophobic surface: 498.132	Hydrophilic surface: 128.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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.