MMsINC Database Search


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MMsINC code: MMs03653507

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1ccccc1-c1c(-c2ccc(N(C)C)cc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C22H22N4O/c1-14-20(17-7-5-6-8-19(17)27-4)21(18(13-23)22(24)25-14)15-9-11-16(12-10-15)26(2)3/h5-12H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.144 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.65375	SlogP: 4.2525	Reactive groups: 0

Topological Properties
Globularity: 0.209915	Sterimol/B1: 4.20945	Sterimol/B2: 5.60241	Sterimol/B3: 5.68875
Sterimol/B4: 6.83748	Sterimol/L: 14.404

Surface and Volume Properties
Accessible surface: 612.183	Positive charged surface: 449.703	Negative charged surface: 161.357	Volume: 361.625
Hydrophobic surface: 473.49	Hydrophilic surface: 138.693

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.