MMsINC Database Search


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MMsINC code: MMs00719076

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

O(CC[NH2+]Cc1ccccc1)c1ccccc1C(CC)C

InChI:

InChI=1/C19H25NO/c1-3-16(2)18-11-7-8-12-19(18)21-14-13-20-15-17-9-5-4-6-10-17/h4-12,16,20H,3,13-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0683 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -4.65184	SlogP: 3.6089	Reactive groups: 0

Topological Properties
Globularity: 0.158406	Sterimol/B1: 2.20538	Sterimol/B2: 2.36861	Sterimol/B3: 5.51495
Sterimol/B4: 8.88669	Sterimol/L: 13.8387

Surface and Volume Properties
Accessible surface: 540.912	Positive charged surface: 375.918	Negative charged surface: 164.994	Volume: 320.625
Hydrophobic surface: 486.712	Hydrophilic surface: 54.2

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

MMs00719075
CHEMBRIDGE-ZINC02822151