MMsINC Database Search


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MMsINC code: MMs00622980

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C20H23NO3/c1-15-4-6-16(7-5-15)9-11-20(22)21-13-12-17-8-10-18(23-2)19(14-17)24-3/h4-11,14H,12-13H2,1-3H3,(H,21,22)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6595 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.44088	SlogP: 3.38429	Reactive groups: 0

Topological Properties
Globularity: 0.035437	Sterimol/B1: 3.03733	Sterimol/B2: 4.04051	Sterimol/B3: 4.68356
Sterimol/B4: 5.43015	Sterimol/L: 21.7808

Surface and Volume Properties
Accessible surface: 649.086	Positive charged surface: 440.854	Negative charged surface: 208.232	Volume: 335.125
Hydrophobic surface: 578.87	Hydrophilic surface: 70.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.