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MMsINC code: MMs02226467

Type: Ionized
Formula: C₂₂H₂₄NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC[NH2+]Cc1ccccc1

InChI:

InChI=1/C22H23NO/c1-3-7-20(8-4-1)17-23-16-15-19-11-13-22(14-12-19)24-18-21-9-5-2-6-10-21/h1-14,23H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7145 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -4.74864	SlogP: 4.10447	Reactive groups: 0

Topological Properties
Globularity: 0.0338063	Sterimol/B1: 3.51614	Sterimol/B2: 3.66806	Sterimol/B3: 3.75707
Sterimol/B4: 4.13037	Sterimol/L: 22.6887

Surface and Volume Properties
Accessible surface: 666.849	Positive charged surface: 415.494	Negative charged surface: 251.355	Volume: 346.125
Hydrophobic surface: 628.11	Hydrophilic surface: 38.739

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

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Parent related molecule:

MMs02226466
NCID-ZINC01564849