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NCID-ZINC01634099

MMsINC code: MMs02278156

Type: Ionized
Formula: C₂₇H₃₈NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)/C(=C\c1ccc(OC)cc1)/C1CCCCC1

InChI:

InChI=1/C27H37NO2/c1-4-28(5-2)19-20-30-26-17-13-24(14-18-26)27(23-9-7-6-8-10-23)21-22-11-15-25(29-3)16-12-22/h11-18,21,23H,4-10,19-20H2,1-3H3/p+1/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8714 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.606 g/mol	logS: -7.6922	SlogP: 5.1196	Reactive groups: 0

Topological Properties
Globularity: 0.0700999	Sterimol/B1: 2.33103	Sterimol/B2: 5.03426	Sterimol/B3: 5.70245
Sterimol/B4: 5.78124	Sterimol/L: 21.6886

Surface and Volume Properties
Accessible surface: 778.183	Positive charged surface: 600.624	Negative charged surface: 177.559	Volume: 451.5
Hydrophobic surface: 707.529	Hydrophilic surface: 70.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02278155
NCID-ZINC01634099