MMsINC Database Search


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MMsINC code: MMs02472462

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1cc(CC)c(c2c1cccc2)\C=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H22N2/c1-4-17-15-22-21-8-6-5-7-20(21)19(17)14-11-16-9-12-18(13-10-16)23(2)3/h5-15H,4H2,1-3H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.382 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.4507	SlogP: 5.03357	Reactive groups: 0

Topological Properties
Globularity: 0.267979	Sterimol/B1: 2.50064	Sterimol/B2: 4.05205	Sterimol/B3: 4.95378
Sterimol/B4: 7.44159	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 544.64	Positive charged surface: 396.308	Negative charged surface: 145.463	Volume: 323.625
Hydrophobic surface: 505.741	Hydrophilic surface: 38.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.