MMsINC Database Search


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MMsINC code: MMs00051870

Type: Ionized
Formula: C₁₉H₂₃N₂+

SMILES:

[NH+]1(CCNCC1)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2/c1-3-7-17-15(5-1)9-10-16-6-2-4-8-18(16)19(17)21-13-11-20-12-14-21/h1-8,19-20H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0882 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -3.76142	SlogP: 1.45814	Reactive groups: 0

Topological Properties
Globularity: 0.336633	Sterimol/B1: 2.5064	Sterimol/B2: 3.60991	Sterimol/B3: 4.7265
Sterimol/B4: 8.80898	Sterimol/L: 12.3065

Surface and Volume Properties
Accessible surface: 508.653	Positive charged surface: 357.114	Negative charged surface: 151.539	Volume: 301.25
Hydrophobic surface: 471.097	Hydrophilic surface: 37.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00051868
APOLLO-ZINC02383148