MMsINC Database Search


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MMsINC code: MMs00063761

Type: Ionized
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](C)C2Cc1ccc(O)cc1

InChI:

InChI=1/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7695 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -2.98399	SlogP: 1.85944	Reactive groups: 0

Topological Properties
Globularity: 0.377864	Sterimol/B1: 2.39842	Sterimol/B2: 4.46172	Sterimol/B3: 5.29296
Sterimol/B4: 8.883	Sterimol/L: 13.796

Surface and Volume Properties
Accessible surface: 562.214	Positive charged surface: 444.83	Negative charged surface: 117.385	Volume: 322.125
Hydrophobic surface: 473.063	Hydrophilic surface: 89.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00063760
ASINEX-ZINC00044851