MMsINC Database Search


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MMsINC code: MMs03107132

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1c2c(n(c1)C)cccc2)CCc1ccccc1

InChI:

InChI=1/C18H20N2/c1-20-14-16(17-9-5-6-10-18(17)20)13-19-12-11-15-7-3-2-4-8-15/h2-10,14,19H,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9262 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.11427	SlogP: 3.10997	Reactive groups: 0

Topological Properties
Globularity: 0.0306069	Sterimol/B1: 2.50684	Sterimol/B2: 2.65603	Sterimol/B3: 3.61048
Sterimol/B4: 7.63203	Sterimol/L: 16.9387

Surface and Volume Properties
Accessible surface: 550.242	Positive charged surface: 368.906	Negative charged surface: 177.434	Volume: 291.625
Hydrophobic surface: 507.007	Hydrophilic surface: 43.235

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

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Parent related molecule:

MMs03107131
PUBCHEM-ZINC04245197