MMsINC Database Search


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MMsINC code: MMs00692143

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccc(cc1)C)N1CCCCC1

InChI:

InChI=1/C23H25N3O/c1-17-6-8-18(9-7-17)21-16-22(19-10-12-20(27-2)13-11-19)25-23(24-21)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.46 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -6.8857	SlogP: 5.11792	Reactive groups: 0

Topological Properties
Globularity: 0.0251336	Sterimol/B1: 2.33209	Sterimol/B2: 3.10506	Sterimol/B3: 3.15981
Sterimol/B4: 12.8712	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 655.745	Positive charged surface: 437.745	Negative charged surface: 207.379	Volume: 369.875
Hydrophobic surface: 607.174	Hydrophilic surface: 48.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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.