MMsINC Database Search


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MMsINC code: MMs02437921

Type: Tautomer
Formula: C₂₀H₂₂N₂

SMILES:

[nH]1c2c(CCN(C)C2Cc2ccccc2C)c2c1cccc2

InChI:

InChI=1/C20H22N2/c1-14-7-3-4-8-15(14)13-19-20-17(11-12-22(19)2)16-9-5-6-10-18(16)21-20/h3-10,19,21H,11-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.094 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -4.18631	SlogP: 4.34346	Reactive groups: 0

Topological Properties
Globularity: 0.21108	Sterimol/B1: 3.39899	Sterimol/B2: 4.31901	Sterimol/B3: 4.7336
Sterimol/B4: 5.69592	Sterimol/L: 13.307

Surface and Volume Properties
Accessible surface: 506.247	Positive charged surface: 338.557	Negative charged surface: 165.082	Volume: 302.375
Hydrophobic surface: 490.989	Hydrophilic surface: 15.258

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

search links for this molecule:

Parent related molecule:

MMs02437920
NCID-ZINC05082125