MMsINC Database Search


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MMsINC code: MMs01205487

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

o1cccc1-c1nc(NCCNC(=O)CC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C19H22N4O2/c1-13(2)12-17(24)20-9-10-21-18-14-6-3-4-7-15(14)22-19(23-18)16-8-5-11-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,24)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1372 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -5.90739	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.0146896	Sterimol/B1: 2.34141	Sterimol/B2: 3.82337	Sterimol/B3: 5.61291
Sterimol/B4: 7.88448	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 646.552	Positive charged surface: 416.367	Negative charged surface: 224.634	Volume: 334
Hydrophobic surface: 510.641	Hydrophilic surface: 135.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.