MMsINC Database Search


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MMsINC code: MMs03878408

Type: Ionized
Formula: C₁₅H₂₀NO₂-

SMILES:

O=C([O-])c1cc2CCCN(c2cc1)CCC(C)C

InChI:

InChI=1/C15H21NO2/c1-11(2)7-9-16-8-3-4-12-10-13(15(17)18)5-6-14(12)16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4868 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.4872	SlogP: 1.84877	Reactive groups: 0

Topological Properties
Globularity: 0.0906152	Sterimol/B1: 2.53057	Sterimol/B2: 4.15893	Sterimol/B3: 5.18678
Sterimol/B4: 5.52825	Sterimol/L: 14.4319

Surface and Volume Properties
Accessible surface: 490.439	Positive charged surface: 322.17	Negative charged surface: 168.268	Volume: 258.75
Hydrophobic surface: 352.416	Hydrophilic surface: 138.023

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

MMs03878407
PUBCHEM-ZINC06858887