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MMsINC code: MMs01100785

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCn1cc(c2c1cccc2)\C=N\NC(=O)N)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N4O2/c1-14-7-8-17(11-15(14)2)26-10-9-24-13-16(12-22-23-20(21)25)18-5-3-4-6-19(18)24/h3-8,11-13H,9-10H2,1-2H3,(H3,21,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0643 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.69393	SlogP: 3.60574	Reactive groups: 0

Topological Properties
Globularity: 0.0706869	Sterimol/B1: 2.52083	Sterimol/B2: 3.37189	Sterimol/B3: 6.22709
Sterimol/B4: 6.74835	Sterimol/L: 19.6713

Surface and Volume Properties
Accessible surface: 651.677	Positive charged surface: 392.729	Negative charged surface: 252.402	Volume: 347.875
Hydrophobic surface: 473.279	Hydrophilic surface: 178.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.