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MMsINC code: MMs00789569

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H22N4O/c1-15-11-20-21(12-16(15)2)25-22(24-20)18(14-23)13-17-3-5-19(6-4-17)26-7-9-27-10-8-26/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.493 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.43737	SlogP: 4.08052	Reactive groups: 0

Topological Properties
Globularity: 0.0224044	Sterimol/B1: 3.07206	Sterimol/B2: 3.6891	Sterimol/B3: 3.7786
Sterimol/B4: 4.92253	Sterimol/L: 20.3214

Surface and Volume Properties
Accessible surface: 645.021	Positive charged surface: 423.175	Negative charged surface: 221.846	Volume: 356
Hydrophobic surface: 528.592	Hydrophilic surface: 116.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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.