MMsINC Database Search


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MMsINC code: MMs00741575

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H30N2O2/c1-20(2,3)18-8-5-17(6-9-18)7-10-19(23)21-11-4-12-22-13-15-24-16-14-22/h5-10H,4,11-16H2,1-3H3,(H,21,23)/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5991 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -4.42316	SlogP: 1.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0383722	Sterimol/B1: 3.57945	Sterimol/B2: 3.97727	Sterimol/B3: 4.03406
Sterimol/B4: 5.51265	Sterimol/L: 21.4507

Surface and Volume Properties
Accessible surface: 666.848	Positive charged surface: 506.018	Negative charged surface: 160.83	Volume: 360.625
Hydrophobic surface: 531.603	Hydrophilic surface: 135.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00741574
CHEMBRIDGE-ZINC02922335