MMsINC Database Search


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MMsINC code: MMs00158312

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCC(CC1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C21H32N2O3/c1-16-7-13-23(14-8-16)21(24)17-9-11-22(12-10-17)15-18-5-4-6-19(25-2)20(18)26-3/h4-6,16-17H,7-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.859 kcal/mol

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -2.97751	SlogP: 2.0236	Reactive groups: 0

Topological Properties
Globularity: 0.080908	Sterimol/B1: 3.64866	Sterimol/B2: 3.70424	Sterimol/B3: 4.67891
Sterimol/B4: 6.41172	Sterimol/L: 18.568

Surface and Volume Properties
Accessible surface: 659.213	Positive charged surface: 548.699	Negative charged surface: 110.514	Volume: 379.5
Hydrophobic surface: 591.903	Hydrophilic surface: 67.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00158311
ASINEX-ZINC00778808