MMsINC Database Search


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MMsINC code: MMs02817872

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

Oc1cc-2c(CCc3c-2n(c2c3cc(O)cc2)CC([NH+](C)C)C)cc1

InChI:

InChI=1/C21H24N2O2/c1-13(22(2)3)12-23-20-9-7-16(25)11-19(20)17-8-5-14-4-6-15(24)10-18(14)21(17)23/h4,6-7,9-11,13,24-25H,5,8,12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2836 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.97313	SlogP: 2.61744	Reactive groups: 0

Topological Properties
Globularity: 0.254846	Sterimol/B1: 2.06529	Sterimol/B2: 3.56458	Sterimol/B3: 5.10289
Sterimol/B4: 9.04124	Sterimol/L: 14.2676

Surface and Volume Properties
Accessible surface: 564.303	Positive charged surface: 398.238	Negative charged surface: 162.23	Volume: 346.125
Hydrophobic surface: 412.08	Hydrophilic surface: 152.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02817871
PUBCHEM-ZINC01653359