MMsINC Database Search


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MMsINC code: MMs00726007

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1CNCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-28-23-14-12-20(13-15-23)24-21(17-25-16-19-8-4-2-5-9-19)18-27(26-24)22-10-6-3-7-11-22/h2-15,18,25H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2898 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.49275	SlogP: 5.3705	Reactive groups: 0

Topological Properties
Globularity: 0.110475	Sterimol/B1: 2.13106	Sterimol/B2: 3.37881	Sterimol/B3: 4.68193
Sterimol/B4: 11.9587	Sterimol/L: 16.8136

Surface and Volume Properties
Accessible surface: 669.471	Positive charged surface: 406.196	Negative charged surface: 263.275	Volume: 378.5
Hydrophobic surface: 608.626	Hydrophilic surface: 60.845

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

MMs00726008
CHEMBRIDGE-ZINC02846292