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CHEMDIV-ZINC03625771

MMsINC code: MMs00911843

Type: Neutral
Formula: C₂₂H₃₂N₂O₃

SMILES:

O1CCOC12CCN(CC2)C(C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H32N2O3/c1-17-7-9-18(10-8-17)20(21(25)23-19-5-3-2-4-6-19)24-13-11-22(12-14-24)26-15-16-27-22/h7-10,19-20H,2-6,11-16H2,1H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8545 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.509 g/mol	logS: -4.41642	SlogP: 3.41942	Reactive groups: 0

Topological Properties
Globularity: 0.0891501	Sterimol/B1: 1.98373	Sterimol/B2: 3.3791	Sterimol/B3: 4.02054
Sterimol/B4: 10.8799	Sterimol/L: 17.1555

Surface and Volume Properties
Accessible surface: 664.987	Positive charged surface: 517.12	Negative charged surface: 147.867	Volume: 381.25
Hydrophobic surface: 627.398	Hydrophilic surface: 37.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00911844
CHEMDIV-ZINC03625771