MMsINC Database Search


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MMsINC code: MMs01595477

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

OCCNc1nc2c(n1CC(=O)Nc1ccccc1-c1ccccc1)cccc2

InChI:

InChI=1/C23H22N4O2/c28-15-14-24-23-26-20-12-6-7-13-21(20)27(23)16-22(29)25-19-11-5-4-10-18(19)17-8-2-1-3-9-17/h1-13,28H,14-16H2,(H,24,26)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6471 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -6.31706	SlogP: 4.0126	Reactive groups: 0

Topological Properties
Globularity: 0.174497	Sterimol/B1: 2.21131	Sterimol/B2: 5.02206	Sterimol/B3: 7.04827
Sterimol/B4: 7.18211	Sterimol/L: 16.1131

Surface and Volume Properties
Accessible surface: 677.798	Positive charged surface: 420.133	Negative charged surface: 253.709	Volume: 379
Hydrophobic surface: 569.777	Hydrophilic surface: 108.021

Pharmacophoric Properties
Hydrogen bond donors: 3	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.