MMsINC Database Search


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MMsINC code: MMs02000659

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1CCOc2c1cc1c(ncc(C(=O)c3ccc(cc3)C)c1N1CCCC1)c2

InChI:

InChI=1/C23H22N2O3/c1-15-4-6-16(7-5-15)23(26)18-14-24-19-13-21-20(27-10-11-28-21)12-17(19)22(18)25-8-2-3-9-25/h4-7,12-14H,2-3,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.911 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.24954	SlogP: 4.14562	Reactive groups: 0

Topological Properties
Globularity: 0.0888598	Sterimol/B1: 2.46148	Sterimol/B2: 2.53847	Sterimol/B3: 5.39019
Sterimol/B4: 7.96044	Sterimol/L: 17.485

Surface and Volume Properties
Accessible surface: 601.641	Positive charged surface: 433.407	Negative charged surface: 164.425	Volume: 355
Hydrophobic surface: 529.768	Hydrophilic surface: 71.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.