MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00637271

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1)CC

InChI:

InChI=1/C24H23NO3/c1-2-28-24(27)20-14-16-21(17-15-20)25-23(26)22-11-7-6-10-19(22)13-12-18-8-4-3-5-9-18/h3-11,14-17H,2,12-13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.589 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -6.55511	SlogP: 4.90074	Reactive groups: 0

Topological Properties
Globularity: 0.0349706	Sterimol/B1: 2.49806	Sterimol/B2: 4.48644	Sterimol/B3: 7.12788
Sterimol/B4: 7.14418	Sterimol/L: 18.021

Surface and Volume Properties
Accessible surface: 682.179	Positive charged surface: 406.976	Negative charged surface: 275.203	Volume: 378.875
Hydrophobic surface: 604.496	Hydrophilic surface: 77.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.