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MMsINC code: MMs01180835

Type: Tautomer
Formula: C₂₂H₃₀N₂O₃

SMILES:

O1CCN(CC1)CCN(C(=O)c1cc2CCOc2cc1)CC1CCC=CC1

InChI:

InChI=1/C22H30N2O3/c25-22(20-6-7-21-19(16-20)8-13-27-21)24(17-18-4-2-1-3-5-18)10-9-23-11-14-26-15-12-23/h1-2,6-7,16,18H,3-5,8-15,17H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.8 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -2.85869	SlogP: 2.75217	Reactive groups: 0

Topological Properties
Globularity: 0.101444	Sterimol/B1: 3.20664	Sterimol/B2: 4.33052	Sterimol/B3: 6.34865
Sterimol/B4: 8.30588	Sterimol/L: 14.0023

Surface and Volume Properties
Accessible surface: 631.27	Positive charged surface: 491.996	Negative charged surface: 139.274	Volume: 375.125
Hydrophobic surface: 549.762	Hydrophilic surface: 81.508

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01180834
COMGENEX-ZINC06682694