MMsINC Database Search


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MMsINC code: MMs02323596

Type: Neutral
Formula: C₂₂H₃₀N₂

SMILES:

N(CC)(CC)c1ccc(cc1)C(=C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H30N2/c1-6-23(7-2)21-14-10-19(11-15-21)18(5)20-12-16-22(17-13-20)24(8-3)9-4/h10-17H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6077 kcal/mol

Physical Properties
Molecular Weight: 322.496 g/mol	logS: -5.42272	SlogP: 5.25779	Reactive groups: 0

Topological Properties
Globularity: 0.0949375	Sterimol/B1: 2.41747	Sterimol/B2: 4.43118	Sterimol/B3: 4.51464
Sterimol/B4: 8.38073	Sterimol/L: 17.3572

Surface and Volume Properties
Accessible surface: 647.315	Positive charged surface: 444.237	Negative charged surface: 203.078	Volume: 368.875
Hydrophobic surface: 497.448	Hydrophilic surface: 149.867

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