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MMsINC code: MMs01131664

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCC)CC

InChI:

InChI=1/C21H25N3O2/c1-4-14-22-16(5-2)20-23-17-11-7-6-10-15(17)21(25)24(20)18-12-8-9-13-19(18)26-3/h6-13,16,22H,4-5,14H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.848 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.7846	SlogP: 4.1638	Reactive groups: 0

Topological Properties
Globularity: 0.485116	Sterimol/B1: 2.57086	Sterimol/B2: 3.80959	Sterimol/B3: 7.38684
Sterimol/B4: 10.1192	Sterimol/L: 13.085

Surface and Volume Properties
Accessible surface: 616.208	Positive charged surface: 411.602	Negative charged surface: 204.606	Volume: 359.5
Hydrophobic surface: 532.792	Hydrophilic surface: 83.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01131665
COMGENEX-ZINC04346409