MMsINC Database Search


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MMsINC code: MMs00820200

Type: Tautomer
Formula: C₁₉H₂₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C)Cc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C19H22N2/c1-20-8-10-21(11-9-20)14-15-6-7-19-17(12-15)13-16-4-2-3-5-18(16)19/h2-7,12H,8-11,13-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.793 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -4.15154	SlogP: 0.43737	Reactive groups: 0

Topological Properties
Globularity: 0.0941583	Sterimol/B1: 2.24347	Sterimol/B2: 3.6686	Sterimol/B3: 4.65912
Sterimol/B4: 5.91936	Sterimol/L: 17.23

Surface and Volume Properties
Accessible surface: 555.381	Positive charged surface: 418.68	Negative charged surface: 125.269	Volume: 305.75
Hydrophobic surface: 488.104	Hydrophilic surface: 67.277

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

MMs00820199
CHEMBRIDGE-ZINC04986960