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ENAMINE-ZINC03205130

MMsINC code: MMs01305598

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

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

InChI:

InChI=1/C23H31NO2/c1-24(21-15-9-4-10-16-21)17-22(25)18-26-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,21-23,25H,4,9-10,15-18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.41108	SlogP: 3.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0979193	Sterimol/B1: 2.35909	Sterimol/B2: 4.2153	Sterimol/B3: 5.94746
Sterimol/B4: 7.66452	Sterimol/L: 16.6813

Surface and Volume Properties
Accessible surface: 675.406	Positive charged surface: 486.122	Negative charged surface: 189.284	Volume: 386.25
Hydrophobic surface: 627.931	Hydrophilic surface: 47.475

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:

MMs01305597
ENAMINE-ZINC03205130