MMsINC Database Search


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MMsINC code: MMs02270520

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1c2c(CC1c1c3c([nH]c1C)cccc3)cccc2)\C(=C/C)\C

InChI:

InChI=1/C22H22N2O/c1-4-14(2)22(25)24-19-12-8-5-9-16(19)13-20(24)21-15(3)23-18-11-7-6-10-17(18)21/h4-12,20,23H,13H2,1-3H3/b14-4-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.068 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.87962	SlogP: 5.16839	Reactive groups: 0

Topological Properties
Globularity: 0.236143	Sterimol/B1: 2.23979	Sterimol/B2: 4.09063	Sterimol/B3: 5.17105
Sterimol/B4: 8.32418	Sterimol/L: 14.8224

Surface and Volume Properties
Accessible surface: 545.014	Positive charged surface: 324.527	Negative charged surface: 218.816	Volume: 336.875
Hydrophobic surface: 491.995	Hydrophilic surface: 53.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.