MMsINC Database Search


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MMsINC code: MMs03154413

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(C)c1cccc(CNc2ncc(n2CCCC)-c2ccc(OCC)cc2)c1O

InChI:

InChI=1/C23H29N3O3/c1-4-6-14-26-20(17-10-12-19(13-11-17)29-5-2)16-25-23(26)24-15-18-8-7-9-21(28-3)22(18)27/h7-13,16,27H,4-6,14-15H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5049 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -5.55461	SlogP: 5.608	Reactive groups: 0

Topological Properties
Globularity: 0.0364546	Sterimol/B1: 2.43727	Sterimol/B2: 3.35908	Sterimol/B3: 4.56808
Sterimol/B4: 9.07155	Sterimol/L: 20.9065

Surface and Volume Properties
Accessible surface: 731.273	Positive charged surface: 527.399	Negative charged surface: 203.875	Volume: 403.5
Hydrophobic surface: 595.782	Hydrophilic surface: 135.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.