MMsINC Database Search


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MMsINC code: MMs01889230

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NCc2ccc(N(CC)CC)cc2)cc1C(O)=O

InChI:

InChI=1/C22H29N3O3/c1-3-24(4-2)19-8-5-17(6-9-19)16-23-18-7-10-21(20(15-18)22(26)27)25-11-13-28-14-12-25/h5-10,15,23H,3-4,11-14,16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.931 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -3.71936	SlogP: 3.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0478437	Sterimol/B1: 2.13124	Sterimol/B2: 3.16474	Sterimol/B3: 4.49514
Sterimol/B4: 7.03557	Sterimol/L: 19.5986

Surface and Volume Properties
Accessible surface: 685.439	Positive charged surface: 506.77	Negative charged surface: 178.669	Volume: 387.25
Hydrophobic surface: 507.248	Hydrophilic surface: 178.191

Pharmacophoric Properties
Hydrogen bond donors: 3	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.