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PUBCHEM-ZINC01081316

MMsINC code: MMs02765944

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

OC(CC1[NH+](C)C(CCC1)CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3852 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -3.96649	SlogP: 2.9144	Reactive groups: 0

Topological Properties
Globularity: 0.118456	Sterimol/B1: 1.969	Sterimol/B2: 3.26247	Sterimol/B3: 6.42161
Sterimol/B4: 6.87268	Sterimol/L: 18.0867

Surface and Volume Properties
Accessible surface: 631.246	Positive charged surface: 410.88	Negative charged surface: 220.366	Volume: 361.75
Hydrophobic surface: 544.13	Hydrophilic surface: 87.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02765943
PUBCHEM-ZINC01081316