MMsINC Database Search


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MMsINC code: MMs01774983

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C23H27N3O/c1-2-16-27-19-14-12-17(13-15-19)22-25-21-11-7-6-10-20(21)23(26-22)24-18-8-4-3-5-9-18/h6-7,10-15,18H,2-5,8-9,16H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.402 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.9783	SlogP: 5.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0323979	Sterimol/B1: 3.31703	Sterimol/B2: 3.69766	Sterimol/B3: 5.73601
Sterimol/B4: 8.263	Sterimol/L: 18.0202

Surface and Volume Properties
Accessible surface: 675.106	Positive charged surface: 446.071	Negative charged surface: 217.964	Volume: 373.75
Hydrophobic surface: 609.692	Hydrophilic surface: 65.414

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.