MMsINC Database Search


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MMsINC code: MMs00762334

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1nc(ccc1)C

InChI:

InChI=1/C22H20N4O/c1-14-10-12-23-19(13-14)26-21(18-7-3-5-15(2)25-18)17-9-8-16-6-4-11-24-20(16)22(17)27/h3-13,21,27H,1-2H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.083 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -3.67894	SlogP: 4.64424	Reactive groups: 0

Topological Properties
Globularity: 0.207681	Sterimol/B1: 2.37519	Sterimol/B2: 2.60717	Sterimol/B3: 6.09975
Sterimol/B4: 8.33841	Sterimol/L: 16.0366

Surface and Volume Properties
Accessible surface: 622.921	Positive charged surface: 404.907	Negative charged surface: 212.31	Volume: 350.75
Hydrophobic surface: 536.71	Hydrophilic surface: 86.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.