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CHEMDIV-ZINC06625482

MMsINC code: MMs00999017

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+](Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C22H28N2O/c1-24(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)22(25)23-20-15-9-4-10-16-20/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3,(H,23,25)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -4.64355	SlogP: 3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.134909	Sterimol/B1: 3.22179	Sterimol/B2: 4.73882	Sterimol/B3: 5.78027
Sterimol/B4: 6.73295	Sterimol/L: 16.0194

Surface and Volume Properties
Accessible surface: 637.134	Positive charged surface: 453.368	Negative charged surface: 183.766	Volume: 366.625
Hydrophobic surface: 596.319	Hydrophilic surface: 40.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00999016
CHEMDIV-ZINC06625482