MMsINC Database Search


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MMsINC code: MMs03189027

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(C(=O)C/1CC2[NH+](C\C\1=C/C)CCc1c2n(c2c1cccc2)C)C

InChI:

InChI=1/C20H24N2O2/c1-4-13-12-22-10-9-15-14-7-5-6-8-17(14)21(2)19(15)18(22)11-16(13)20(23)24-3/h4-8,16,18H,9-12H2,1-3H3/p+1/b13-4+/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3112 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.10412	SlogP: 2.25427	Reactive groups: 0

Topological Properties
Globularity: 0.0629596	Sterimol/B1: 2.41645	Sterimol/B2: 2.78796	Sterimol/B3: 4.05821
Sterimol/B4: 8.23221	Sterimol/L: 15.3622

Surface and Volume Properties
Accessible surface: 586.898	Positive charged surface: 430.95	Negative charged surface: 150.38	Volume: 334.75
Hydrophobic surface: 523.972	Hydrophilic surface: 62.926

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

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:

MMs03189026
PUBCHEM-ZINC05010600