MMsINC Database Search


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MMsINC code: MMs03857797

Type: Neutral
Formula: C₂₂H₂₈ClN₂O+

SMILES:

Clc1cc2[nH]c([n+](c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)C

InChI:

InChI=1/C22H27ClN2O/c1-13-24-18-10-14(23)8-9-19(18)25(13)15-11-16(21(2,3)4)20(26)17(12-15)22(5,6)7/h8-12,26H,1-7H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.354 kcal/mol

Physical Properties
Molecular Weight: 371.932 g/mol	logS: -7.27495	SlogP: 5.70702	Reactive groups: 0

Topological Properties
Globularity: 0.228509	Sterimol/B1: 2.39522	Sterimol/B2: 3.75161	Sterimol/B3: 6.81764
Sterimol/B4: 8.12098	Sterimol/L: 14.7338

Surface and Volume Properties
Accessible surface: 623.503	Positive charged surface: 378.844	Negative charged surface: 244.659	Volume: 375.75
Hydrophobic surface: 468.996	Hydrophilic surface: 154.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.