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MMsINC code: MMs01708149

Type: Tautomer
Formula: C₂₃H₃₄N₂O₃

SMILES:

O(CC(=O)NCC1(N2CCCCC2)CCCCC1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C23H34N2O3/c1-2-21(26)19-9-11-20(12-10-19)28-17-22(27)24-18-23(13-5-3-6-14-23)25-15-7-4-8-16-25/h9-12H,2-8,13-18H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2003 kcal/mol

Physical Properties
Molecular Weight: 386.536 g/mol	logS: -4.24505	SlogP: 3.9631	Reactive groups: 0

Topological Properties
Globularity: 0.066812	Sterimol/B1: 3.04509	Sterimol/B2: 5.24051	Sterimol/B3: 5.34773
Sterimol/B4: 6.26876	Sterimol/L: 19.1017

Surface and Volume Properties
Accessible surface: 696.492	Positive charged surface: 500.197	Negative charged surface: 196.295	Volume: 395.125
Hydrophobic surface: 597.623	Hydrophilic surface: 98.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01708148
ENAMINE-ZINC06876362