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MMsINC code: MMs03460554

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C)c1ccc2c(nc3c(cccc3)c2N)c1C(=O)NCCN(C)C

InChI:

InChI=1/C19H22N4O2/c1-23(2)11-10-21-19(24)16-15(25-3)9-8-13-17(20)12-6-4-5-7-14(12)22-18(13)16/h4-9H,10-11H2,1-3H3,(H2,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.443 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.63538	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0500246	Sterimol/B1: 3.39754	Sterimol/B2: 4.04152	Sterimol/B3: 4.72404
Sterimol/B4: 8.99835	Sterimol/L: 15.8401

Surface and Volume Properties
Accessible surface: 615.07	Positive charged surface: 456.955	Negative charged surface: 147.822	Volume: 330.25
Hydrophobic surface: 503.248	Hydrophilic surface: 111.822

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

MMs03460555
PUBCHEM-ZINC05957810