MMsINC Database Search


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MMsINC code: MMs03071883

Type: Ionized
Formula: C₂₀H₂₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)C1CCCCC1

InChI:

InChI=1/C20H25NO2/c1-3-13(2)15-9-10-18-16(11-15)17(20(22)23)12-19(21-18)14-7-5-4-6-8-14/h9-14H,3-8H2,1-2H3,(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0767 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -6.3834	SlogP: 4.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0645335	Sterimol/B1: 2.63243	Sterimol/B2: 4.33905	Sterimol/B3: 5.06598
Sterimol/B4: 5.60752	Sterimol/L: 17.63

Surface and Volume Properties
Accessible surface: 580.982	Positive charged surface: 389.705	Negative charged surface: 186.576	Volume: 321.375
Hydrophobic surface: 448.366	Hydrophilic surface: 132.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs03071882
PUBCHEM-ZINC03757323