MMsINC Database Search


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MMsINC code: MMs02377640

Type: Tautomer
Formula: C₂₁H₂₇N

SMILES:

N(C(C\C(=C(\CC)/c1ccccc1)\c1ccccc1)C)(C)C

InChI:

InChI=1/C21H27N/c1-5-20(18-12-8-6-9-13-18)21(16-17(2)22(3)4)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/b21-20-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7932 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -4.90784	SlogP: 5.3476	Reactive groups: 0

Topological Properties
Globularity: 0.223821	Sterimol/B1: 2.41538	Sterimol/B2: 2.49001	Sterimol/B3: 5.85009
Sterimol/B4: 9.47096	Sterimol/L: 14.4333

Surface and Volume Properties
Accessible surface: 553.095	Positive charged surface: 398.97	Negative charged surface: 154.125	Volume: 334.375
Hydrophobic surface: 516.937	Hydrophilic surface: 36.158

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

search links for this molecule:

Parent related molecule:

MMs02377639
NCID-ZINC02022239