MMsINC Database Search


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MMsINC code: MMs00502465

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C23H20N2O/c1-16(2)17-12-14-18(15-13-17)22-20-10-6-7-11-21(20)23(26)25(24-22)19-8-4-3-5-9-19/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.396 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -7.18158	SlogP: 5.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0511536	Sterimol/B1: 2.50005	Sterimol/B2: 4.08782	Sterimol/B3: 5.09659
Sterimol/B4: 7.42377	Sterimol/L: 16.5016

Surface and Volume Properties
Accessible surface: 609.376	Positive charged surface: 351.343	Negative charged surface: 258.033	Volume: 346.25
Hydrophobic surface: 528.879	Hydrophilic surface: 80.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.