MMsINC Database Search


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MMsINC code: MMs00754314

Type: Tautomer
Formula: C₁₉H₃₂N₂+2

SMILES:

[NH+]1(CC(CCC1)C)C1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C19H30N2/c1-17-6-5-12-21(16-17)19-10-14-20(15-11-19)13-9-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9375 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -2.67521	SlogP: 0.59117	Reactive groups: 0

Topological Properties
Globularity: 0.041842	Sterimol/B1: 2.29874	Sterimol/B2: 3.02629	Sterimol/B3: 3.6012
Sterimol/B4: 6.15163	Sterimol/L: 18.7987

Surface and Volume Properties
Accessible surface: 589.904	Positive charged surface: 460.201	Negative charged surface: 129.702	Volume: 334
Hydrophobic surface: 535.288	Hydrophilic surface: 54.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00754313
CHEMBRIDGE-ZINC03683499