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ENAMINE-ZINC03392363

MMsINC code: MMs01414402

Type: Ionized
Formula: C₂₀H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(NC(=O)CC1CCCC1)C)c1ccccc1

InChI:

InChI=1/C20H30N2O2/c1-16(21-19(23)15-17-7-5-6-8-17)20(18-9-3-2-4-10-18)22-11-13-24-14-12-22/h2-4,9-10,16-17,20H,5-8,11-15H2,1H3,(H,21,23)/p+1/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.339 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -4.19117	SlogP: 1.8233	Reactive groups: 0

Topological Properties
Globularity: 0.122634	Sterimol/B1: 2.28766	Sterimol/B2: 5.17699	Sterimol/B3: 6.53129
Sterimol/B4: 7.12882	Sterimol/L: 15.9921

Surface and Volume Properties
Accessible surface: 616.896	Positive charged surface: 479.198	Negative charged surface: 137.699	Volume: 356.75
Hydrophobic surface: 547.762	Hydrophilic surface: 69.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01414401
ENAMINE-ZINC03392363