MMsINC Database Search


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MMsINC code: MMs03042812

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

InChI=1/C21H24N2O3/c1-13-6-11-17(21(24)25)18-16(5-3-4-12-22)20(23-19(13)18)14-7-9-15(26-2)10-8-14/h6-11,23H,3-5,12,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0869 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.38014	SlogP: 4.13149	Reactive groups: 0

Topological Properties
Globularity: 0.11542	Sterimol/B1: 2.11813	Sterimol/B2: 2.95515	Sterimol/B3: 4.58406
Sterimol/B4: 11.0935	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 626.854	Positive charged surface: 442.626	Negative charged surface: 180.217	Volume: 350.25
Hydrophobic surface: 468.795	Hydrophilic surface: 158.059

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.