MMsINC Database Search


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MMsINC code: MMs00525838

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C1CC(CC(Nc2ccc(cc2)Cc2ccncc2)=C1)(C)C

InChI:

InChI=1/C20H22N2O/c1-20(2)13-18(12-19(23)14-20)22-17-5-3-15(4-6-17)11-16-7-9-21-10-8-16/h3-10,12,22H,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7077 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.08719	SlogP: 4.35727	Reactive groups: 1

Topological Properties
Globularity: 0.0982801	Sterimol/B1: 2.34337	Sterimol/B2: 3.3933	Sterimol/B3: 5.66203
Sterimol/B4: 6.53135	Sterimol/L: 16.1219

Surface and Volume Properties
Accessible surface: 570.755	Positive charged surface: 385.23	Negative charged surface: 185.525	Volume: 318.875
Hydrophobic surface: 455.562	Hydrophilic surface: 115.193

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

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Ions/Tautomers related molecules: no related molecules available.