MMsINC Database Search


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MMsINC code: MMs01386163

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCc2c1cccc2)C(Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H22N2O/c1-16(23-20-13-12-17-7-2-3-9-19(17)15-20)22(25)24-14-6-10-18-8-4-5-11-21(18)24/h2-5,7-9,11-13,15-16,23H,6,10,14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.585 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.66251	SlogP: 4.61957	Reactive groups: 0

Topological Properties
Globularity: 0.03998	Sterimol/B1: 2.26553	Sterimol/B2: 3.92039	Sterimol/B3: 5.09381
Sterimol/B4: 6.0481	Sterimol/L: 18.142

Surface and Volume Properties
Accessible surface: 597.697	Positive charged surface: 352.139	Negative charged surface: 233.405	Volume: 334.5
Hydrophobic surface: 546.303	Hydrophilic surface: 51.394

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.