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MMsINC code: MMs02633177

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N)C1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O/c1-14-6-8-16(9-7-14)20-23-18-5-3-2-4-17(18)21(24-20)25-12-10-15(11-13-25)19(22)26/h2-9,15H,10-13H2,1H3,(H2,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5054 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -6.12009	SlogP: 3.30692	Reactive groups: 0

Topological Properties
Globularity: 0.0544432	Sterimol/B1: 2.43382	Sterimol/B2: 3.47975	Sterimol/B3: 3.82258
Sterimol/B4: 10.3494	Sterimol/L: 16.5279

Surface and Volume Properties
Accessible surface: 609.572	Positive charged surface: 390.591	Negative charged surface: 210.135	Volume: 343.125
Hydrophobic surface: 476.769	Hydrophilic surface: 132.803

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.