MMsINC Database Search


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MMsINC code: MMs00992952

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

o1cccc1CNC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C23H24N4O2/c1-15-20(11-12-21(28)24-14-19-10-7-13-29-19)16(2)25-23-22(15)17(3)26-27(23)18-8-5-4-6-9-18/h4-10,13H,11-12,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.702 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.07408	SlogP: 4.45413	Reactive groups: 0

Topological Properties
Globularity: 0.0767986	Sterimol/B1: 3.11961	Sterimol/B2: 3.19856	Sterimol/B3: 5.09854
Sterimol/B4: 7.59282	Sterimol/L: 19.6891

Surface and Volume Properties
Accessible surface: 697.173	Positive charged surface: 396.854	Negative charged surface: 294.261	Volume: 386.125
Hydrophobic surface: 618.19	Hydrophilic surface: 78.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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.