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NCID-ZINC01667074

MMsINC code: MMs02303226

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

Oc1ccc(cc1)CCC1[NH+](C)C(CCC1)CCc1ccc(O)cc1

InChI:

InChI=1/C22H29NO2/c1-23-19(11-5-17-7-13-21(24)14-8-17)3-2-4-20(23)12-6-18-9-15-22(25)16-10-18/h7-10,13-16,19-20,24-25H,2-6,11-12H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -3.55657	SlogP: 3.09894	Reactive groups: 0

Topological Properties
Globularity: 0.091007	Sterimol/B1: 2.26089	Sterimol/B2: 4.89751	Sterimol/B3: 5.59646
Sterimol/B4: 6.25329	Sterimol/L: 18.8973

Surface and Volume Properties
Accessible surface: 643.112	Positive charged surface: 441.481	Negative charged surface: 201.631	Volume: 367.375
Hydrophobic surface: 519.78	Hydrophilic surface: 123.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02303225
NCID-ZINC01667074