MMsINC Database Search


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MMsINC code: MMs01989943

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

OC(=O)c1cc(ccc1)C(=O)N1CCN(CC1)C(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H26N2O3/c1-15-7-8-18(13-16(15)2)17(3)23-9-11-24(12-10-23)21(25)19-5-4-6-20(14-19)22(26)27/h4-8,13-14,17H,9-12H2,1-3H3,(H,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.309 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.4841	SlogP: 3.61614	Reactive groups: 0

Topological Properties
Globularity: 0.0760992	Sterimol/B1: 2.74167	Sterimol/B2: 4.31099	Sterimol/B3: 5.01056
Sterimol/B4: 5.31352	Sterimol/L: 18.3044

Surface and Volume Properties
Accessible surface: 639.49	Positive charged surface: 412.933	Negative charged surface: 226.557	Volume: 367.75
Hydrophobic surface: 492.485	Hydrophilic surface: 147.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.