MMsINC Database Search


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MMsINC code: MMs03884625

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C(C)(C)C

InChI:

InChI=1/C19H24N2/c1-5-21-17-9-7-6-8-15(17)16-12-14(10-11-18(16)21)13-20-19(2,3)4/h6-12,20H,5,13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9106 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -4.44042	SlogP: 4.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0634334	Sterimol/B1: 2.34631	Sterimol/B2: 2.77841	Sterimol/B3: 4.25704
Sterimol/B4: 8.3553	Sterimol/L: 15.3111

Surface and Volume Properties
Accessible surface: 570.714	Positive charged surface: 368.941	Negative charged surface: 189.807	Volume: 314.375
Hydrophobic surface: 481.169	Hydrophilic surface: 89.545

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

MMs03884624
PUBCHEM-ZINC06871163