MMsINC Database Search


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MMsINC code: MMs00120215

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C(Nc1ccncc1)C1CC1(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O/c1-16-3-7-18(8-4-16)23(19-9-5-17(2)6-10-19)15-21(23)22(26)25-20-11-13-24-14-12-20/h3-14,21H,15H2,1-2H3,(H,24,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6961 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -4.73015	SlogP: 4.64314	Reactive groups: 0

Topological Properties
Globularity: 0.119826	Sterimol/B1: 2.09662	Sterimol/B2: 3.05249	Sterimol/B3: 4.78298
Sterimol/B4: 10.1368	Sterimol/L: 16.7104

Surface and Volume Properties
Accessible surface: 624.455	Positive charged surface: 412.209	Negative charged surface: 212.246	Volume: 352.125
Hydrophobic surface: 565.901	Hydrophilic surface: 58.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.