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ENAMINE-ZINC03253311

MMsINC code: MMs01331992

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O(CC(O)C[NH+](CC)C1CCCCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-2-24(20-13-7-4-8-14-20)17-21(25)18-26-23-16-10-9-15-22(23)19-11-5-3-6-12-19/h3,5-6,9-12,15-16,20-21,25H,2,4,7-8,13-14,17-18H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2173 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -5.33095	SlogP: 3.3308	Reactive groups: 0

Topological Properties
Globularity: 0.155608	Sterimol/B1: 2.25787	Sterimol/B2: 2.55985	Sterimol/B3: 6.55596
Sterimol/B4: 8.88028	Sterimol/L: 16.3222

Surface and Volume Properties
Accessible surface: 650.26	Positive charged surface: 471.457	Negative charged surface: 177.311	Volume: 386.5
Hydrophobic surface: 613.581	Hydrophilic surface: 36.679

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

MMs01331991
ENAMINE-ZINC03253311