MMsINC Database Search


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MMsINC code: MMs00820946

Type: Ionized
Formula: C₂₂H₂₂NO+

SMILES:

OC1CC[NH+](CC1)Cc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C22H21NO/c24-19-10-12-23(13-11-19)14-18-7-6-17-5-4-15-2-1-3-16-8-9-20(18)22(17)21(15)16/h1-9,19,24H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0713 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -6.66692	SlogP: 3.39	Reactive groups: 0

Topological Properties
Globularity: 0.109858	Sterimol/B1: 2.96062	Sterimol/B2: 3.37728	Sterimol/B3: 4.44246
Sterimol/B4: 7.68316	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 549.189	Positive charged surface: 346.877	Negative charged surface: 171.198	Volume: 326.5
Hydrophobic surface: 484.643	Hydrophilic surface: 64.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00820945
CHEMBRIDGE-ZINC04988859