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MMsINC code: MMs01292848

Type: Ionized
Formula: C₂₀H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C20H31N3O2/c1-16(2)17-7-5-8-18(15-17)20(3,4)22-19(24)21-9-6-10-23-11-13-25-14-12-23/h5,7-8,15H,1,6,9-14H2,2-4H3,(H2,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9368 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -3.82049	SlogP: 1.8707	Reactive groups: 1

Topological Properties
Globularity: 0.0587103	Sterimol/B1: 2.55418	Sterimol/B2: 3.68522	Sterimol/B3: 4.66419
Sterimol/B4: 8.64543	Sterimol/L: 18.4101

Surface and Volume Properties
Accessible surface: 679.746	Positive charged surface: 514.06	Negative charged surface: 165.687	Volume: 375.375
Hydrophobic surface: 533.456	Hydrophilic surface: 146.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01292847
ENAMINE-ZINC03166618