MMsINC Database Search


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MMsINC code: MMs02707997

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1cc(n(c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H20N2O/c1-14-8-10-18(11-9-14)24-15(2)12-17(16(24)3)13-20-19-6-4-5-7-21(19)23-22(20)25/h4-13H,1-3H3,(H,23,25)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.769 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.25447	SlogP: 4.89526	Reactive groups: 0

Topological Properties
Globularity: 0.0364283	Sterimol/B1: 2.77541	Sterimol/B2: 3.59282	Sterimol/B3: 4.21078
Sterimol/B4: 5.63273	Sterimol/L: 18.8521

Surface and Volume Properties
Accessible surface: 591.086	Positive charged surface: 353.378	Negative charged surface: 237.708	Volume: 334.625
Hydrophobic surface: 525.283	Hydrophilic surface: 65.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.