MMsINC Database Search


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MMsINC code: MMs01071981

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O3/c1-13-14(2)23-18-7-6-16(12-17(13)18)21(24)22-10-9-15-5-8-19(25-3)20(11-15)26-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6578 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.2249	SlogP: 3.77441	Reactive groups: 0

Topological Properties
Globularity: 0.0545022	Sterimol/B1: 2.16904	Sterimol/B2: 3.23549	Sterimol/B3: 6.10815
Sterimol/B4: 6.48614	Sterimol/L: 21.195

Surface and Volume Properties
Accessible surface: 664.62	Positive charged surface: 462.641	Negative charged surface: 196.173	Volume: 353.25
Hydrophobic surface: 574.019	Hydrophilic surface: 90.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.