MMsINC Database Search


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MMsINC code: MMs00269908

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CCNC(=O)C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C23H23NO3/c1-26-20-12-14-21(15-13-20)27-17-16-24-23(25)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.577 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.13004	SlogP: 4.0223	Reactive groups: 0

Topological Properties
Globularity: 0.0656438	Sterimol/B1: 3.24469	Sterimol/B2: 4.41748	Sterimol/B3: 4.58968
Sterimol/B4: 6.29364	Sterimol/L: 20.0632

Surface and Volume Properties
Accessible surface: 666.24	Positive charged surface: 432.9	Negative charged surface: 233.341	Volume: 362.125
Hydrophobic surface: 622.882	Hydrophilic surface: 43.358

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.