MMsINC Database Search


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MMsINC code: MMs01936657

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C19H22N4O2/c1-25-18-8-3-2-6-16(18)22-9-11-23(12-10-22)19-20-13-14-15(21-19)5-4-7-17(14)24/h2-3,6,8,13H,4-5,7,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.416 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.46325	SlogP: 2.33077	Reactive groups: 0

Topological Properties
Globularity: 0.0694407	Sterimol/B1: 2.33496	Sterimol/B2: 2.44439	Sterimol/B3: 5.17599
Sterimol/B4: 7.11734	Sterimol/L: 18.0371

Surface and Volume Properties
Accessible surface: 599.714	Positive charged surface: 469.011	Negative charged surface: 130.702	Volume: 326.5
Hydrophobic surface: 514.56	Hydrophilic surface: 85.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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.