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MMsINC code: MMs03159821

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

O=C(NC1CCCC1)C1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H28N2O/c1-15-6-8-16(9-7-15)14-21-12-10-17(11-13-21)19(22)20-18-4-2-3-5-18/h6-9,17-18H,2-5,10-14H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7181 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.14321	SlogP: 2.11512	Reactive groups: 0

Topological Properties
Globularity: 0.0627164	Sterimol/B1: 2.39542	Sterimol/B2: 3.04557	Sterimol/B3: 4.5175
Sterimol/B4: 7.0252	Sterimol/L: 18.0943

Surface and Volume Properties
Accessible surface: 607.773	Positive charged surface: 452.385	Negative charged surface: 155.388	Volume: 330.375
Hydrophobic surface: 557.566	Hydrophilic surface: 50.207

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

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Parent related molecule:

MMs03159820
PUBCHEM-ZINC04700084