MMsINC Database Search


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MMsINC code: MMs03153810

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(C)c1ccccc1CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-27-22(20-14-12-19(13-15-20)18-8-4-3-5-9-18)17-26-24(27)25-16-21-10-6-7-11-23(21)28-2/h3-15,17H,16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.052 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.92115	SlogP: 6.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0400461	Sterimol/B1: 3.18731	Sterimol/B2: 3.43613	Sterimol/B3: 5.17439
Sterimol/B4: 5.41456	Sterimol/L: 21.4393

Surface and Volume Properties
Accessible surface: 673.286	Positive charged surface: 434.371	Negative charged surface: 228.703	Volume: 377.75
Hydrophobic surface: 634.164	Hydrophilic surface: 39.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.