MMsINC Database Search


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MMsINC code: MMs00818084

Type: Tautomer
Formula: C₂₂H₃₀N₂

SMILES:

N(C)(C)c1ccc(cc1)\C=C\CN(Cc1ccccc1)CCCC

InChI:

InChI=1/C22H30N2/c1-4-5-17-24(19-21-10-7-6-8-11-21)18-9-12-20-13-15-22(16-14-20)23(2)3/h6-16H,4-5,17-19H2,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.05 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -4.50166	SlogP: 5.3345	Reactive groups: 0

Topological Properties
Globularity: 0.109085	Sterimol/B1: 2.47769	Sterimol/B2: 3.50292	Sterimol/B3: 5.20579
Sterimol/B4: 10.9306	Sterimol/L: 17.0589

Surface and Volume Properties
Accessible surface: 671.447	Positive charged surface: 483.484	Negative charged surface: 187.963	Volume: 365.625
Hydrophobic surface: 631.308	Hydrophilic surface: 40.139

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

search links for this molecule:

Parent related molecule:

MMs00818083
CHEMBRIDGE-ZINC04980733