MMsINC Database Search


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MMsINC code: MMs00849762

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

o1c(ccc1C)-c1cc(-n2c(ccc2C)-c2cc(N)ccc2)ccc1

InChI:

InChI=1/C22H20N2O/c1-15-9-11-21(17-5-3-7-19(23)13-17)24(15)20-8-4-6-18(14-20)22-12-10-16(2)25-22/h3-14H,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.77 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -6.28264	SlogP: 5.60334	Reactive groups: 0

Topological Properties
Globularity: 0.163541	Sterimol/B1: 2.3778	Sterimol/B2: 4.25816	Sterimol/B3: 5.14678
Sterimol/B4: 9.6017	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 600.937	Positive charged surface: 351.894	Negative charged surface: 249.043	Volume: 335.25
Hydrophobic surface: 535.381	Hydrophilic surface: 65.556

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

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Ions/Tautomers related molecules: no related molecules available.