MMsINC Database Search


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MMsINC code: MMs01022692

Type: Neutral
Formula: C₂₃H₂₈N₂O₂

SMILES:

O(CCNC(=O)CCCc1c2c(n(c1)Cc1ccccc1C)cccc2)C

InChI:

InChI=1/C23H28N2O2/c1-18-8-3-4-9-19(18)16-25-17-20(21-11-5-6-12-22(21)25)10-7-13-23(26)24-14-15-27-2/h3-6,8-9,11-12,17H,7,10,13-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6726 kcal/mol

Physical Properties
Molecular Weight: 364.489 g/mol	logS: -4.24454	SlogP: 4.34969	Reactive groups: 0

Topological Properties
Globularity: 0.0414782	Sterimol/B1: 2.49521	Sterimol/B2: 3.52665	Sterimol/B3: 3.67663
Sterimol/B4: 9.27907	Sterimol/L: 20.9013

Surface and Volume Properties
Accessible surface: 696.54	Positive charged surface: 486.283	Negative charged surface: 205.949	Volume: 384.875
Hydrophobic surface: 626.303	Hydrophilic surface: 70.237

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

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Ions/Tautomers related molecules: no related molecules available.