MMsINC Database Search


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MMsINC code: MMs01677053

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CCNC(=O)c1ccccc1Cc1ccccc1)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.329 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.54249	SlogP: 4.09477	Reactive groups: 0

Topological Properties
Globularity: 0.0551042	Sterimol/B1: 2.10418	Sterimol/B2: 2.19194	Sterimol/B3: 5.62018
Sterimol/B4: 7.28527	Sterimol/L: 20.2161

Surface and Volume Properties
Accessible surface: 676.647	Positive charged surface: 441.89	Negative charged surface: 234.757	Volume: 365.25
Hydrophobic surface: 634.928	Hydrophilic surface: 41.719

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.