MMsINC Database Search


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MMsINC code: MMs01201871

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

o1cccc1-c1nc(N(CCC(=O)NC2CC2)C2CC2)c2c(n1)cccc2

InChI:

InChI=1/C21H22N4O2/c26-19(22-14-7-8-14)11-12-25(15-9-10-15)21-16-4-1-2-5-17(16)23-20(24-21)18-6-3-13-27-18/h1-6,13-15H,7-12H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.509 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.78545	SlogP: 3.5273	Reactive groups: 0

Topological Properties
Globularity: 0.132446	Sterimol/B1: 2.51498	Sterimol/B2: 2.58265	Sterimol/B3: 6.38865
Sterimol/B4: 10.8385	Sterimol/L: 15.9921

Surface and Volume Properties
Accessible surface: 660.567	Positive charged surface: 400.176	Negative charged surface: 257.897	Volume: 359.125
Hydrophobic surface: 504.393	Hydrophilic surface: 156.174

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.