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MMsINC code: MMs02289169

Type: Ionized
Formula: C₂₂H₂₄NO+

SMILES:

O(C)c1cc(ccc1)C([NH2+]Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H23NO/c1-24-21-14-8-13-20(16-21)22(15-18-9-4-2-5-10-18)23-17-19-11-6-3-7-12-19/h2-14,16,22-23H,15,17H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0003 kcal/mol

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

Topological Properties
Globularity: 0.125992	Sterimol/B1: 2.34289	Sterimol/B2: 2.42025	Sterimol/B3: 5.57514
Sterimol/B4: 10.1097	Sterimol/L: 15.3175

Surface and Volume Properties
Accessible surface: 624.807	Positive charged surface: 407.865	Negative charged surface: 216.942	Volume: 348.5
Hydrophobic surface: 596.947	Hydrophilic surface: 27.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02289168
NCID-ZINC01649120