MMsINC Database Search


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MMsINC code: MMs03109951

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNc1nc(ncc1)-c1ccc(cc1)C(=O)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.41 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.93954	SlogP: 3.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0682379	Sterimol/B1: 2.73713	Sterimol/B2: 4.48457	Sterimol/B3: 5.19719
Sterimol/B4: 8.02688	Sterimol/L: 18.7182

Surface and Volume Properties
Accessible surface: 663.645	Positive charged surface: 485.159	Negative charged surface: 172.743	Volume: 357
Hydrophobic surface: 575.183	Hydrophilic surface: 88.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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.