MMsINC Database Search


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MMsINC code: MMs01150907

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

o1cccc1C(=O)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C21H22N4O2/c1-3-24(2)20-16-14-25(21(26)18-10-7-13-27-18)12-11-17(16)22-19(23-20)15-8-5-4-6-9-15/h4-10,13H,3,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.157 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.43568	SlogP: 3.65757	Reactive groups: 0

Topological Properties
Globularity: 0.102027	Sterimol/B1: 2.17582	Sterimol/B2: 2.49078	Sterimol/B3: 5.28959
Sterimol/B4: 9.36062	Sterimol/L: 17.0489

Surface and Volume Properties
Accessible surface: 616.05	Positive charged surface: 395.949	Negative charged surface: 214.693	Volume: 355
Hydrophobic surface: 540.499	Hydrophilic surface: 75.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.