MMsINC Database Search


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MMsINC code: MMs00820983

Type: Ionized
Formula: C₂₂H₂₂NO+

SMILES:

OC1CCC[NH+](C1)Cc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C22H21NO/c24-19-5-2-12-23(14-19)13-18-9-8-17-7-6-15-3-1-4-16-10-11-20(18)22(17)21(15)16/h1,3-4,6-11,19,24H,2,5,12-14H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5198 kcal/mol

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

Topological Properties
Globularity: 0.0938779	Sterimol/B1: 2.96453	Sterimol/B2: 3.42102	Sterimol/B3: 4.38741
Sterimol/B4: 7.72413	Sterimol/L: 15.0091

Surface and Volume Properties
Accessible surface: 550.584	Positive charged surface: 347.227	Negative charged surface: 171.175	Volume: 325
Hydrophobic surface: 488.296	Hydrophilic surface: 62.288

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:

MMs00820982
CHEMBRIDGE-ZINC04988890