MMsINC Database Search


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MMsINC code: MMs03065582

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1c(cccc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C

InChI:

InChI=1/C21H24N2O2/c1-12-10-13(2)18-16(11-12)14-8-9-22-19(20(14)23-18)15-6-5-7-17(24-3)21(15)25-4/h5-7,10-11,19,22-23H,8-9H2,1-4H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4872 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.23073	SlogP: 3.10631	Reactive groups: 0

Topological Properties
Globularity: 0.100362	Sterimol/B1: 4.02485	Sterimol/B2: 5.14668	Sterimol/B3: 5.2807
Sterimol/B4: 6.02203	Sterimol/L: 17.4665

Surface and Volume Properties
Accessible surface: 616.208	Positive charged surface: 473.622	Negative charged surface: 137.298	Volume: 345.875
Hydrophobic surface: 564.631	Hydrophilic surface: 51.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03065581
PUBCHEM-ZINC03738947