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MMsINC code: MMs02506608

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C)c1c2nc3c(cccc3C(=O)NCCN(C)C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O2/c1-23(2)11-10-21-19(24)14-8-4-6-12-16(20)13-7-5-9-15(25-3)18(13)22-17(12)14/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)=134.972 kcal/mol

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

Topological Properties
Globularity: 0.0158975	Sterimol/B1: 2.33695	Sterimol/B2: 3.9029	Sterimol/B3: 4.86101
Sterimol/B4: 7.78602	Sterimol/L: 17.6711

Surface and Volume Properties
Accessible surface: 609.555	Positive charged surface: 462.237	Negative charged surface: 135.684	Volume: 330.25
Hydrophobic surface: 503.739	Hydrophilic surface: 105.816

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

MMs02506609
NCID-ZINC05845700