MMsINC Database Search


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MMsINC code: MMs01180718

Type: Neutral
Formula: C₂₂H₂₉N₃O₄

SMILES:

o1cc(cc1)C(=O)N(CCC(=O)N1CCN(CC1)c1ccccc1C)CCOC

InChI:

InChI=1/C22H29N3O4/c1-18-5-3-4-6-20(18)23-10-12-24(13-11-23)21(26)7-9-25(14-16-28-2)22(27)19-8-15-29-17-19/h3-6,8,15,17H,7,9-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.861 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -3.14587	SlogP: 2.41552	Reactive groups: 0

Topological Properties
Globularity: 0.0543764	Sterimol/B1: 3.02497	Sterimol/B2: 4.37842	Sterimol/B3: 4.82409
Sterimol/B4: 6.81843	Sterimol/L: 19.2695

Surface and Volume Properties
Accessible surface: 692.809	Positive charged surface: 481.13	Negative charged surface: 211.679	Volume: 394.5
Hydrophobic surface: 616.378	Hydrophilic surface: 76.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.