MMsINC Database Search


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MMsINC code: MMs00891866

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(CC)c1ccc(NC(=O)N(Cc2ccc(cc2)C)Cc2ncccc2)cc1

InChI:

InChI=1/C23H25N3O2/c1-3-28-22-13-11-20(12-14-22)25-23(27)26(17-21-6-4-5-15-24-21)16-19-9-7-18(2)8-10-19/h4-15H,3,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7908 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.60429	SlogP: 5.55582	Reactive groups: 0

Topological Properties
Globularity: 0.0630171	Sterimol/B1: 3.74021	Sterimol/B2: 3.90066	Sterimol/B3: 5.29113
Sterimol/B4: 9.68504	Sterimol/L: 17.6646

Surface and Volume Properties
Accessible surface: 692.148	Positive charged surface: 451.831	Negative charged surface: 240.317	Volume: 382.625
Hydrophobic surface: 623.595	Hydrophilic surface: 68.553

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

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Ions/Tautomers related molecules: no related molecules available.