MMsINC Database Search


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MMsINC code: MMs01165386

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3613 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.74028	SlogP: 5.07614	Reactive groups: 0

Topological Properties
Globularity: 0.0194966	Sterimol/B1: 2.90805	Sterimol/B2: 3.0059	Sterimol/B3: 3.55444
Sterimol/B4: 10.865	Sterimol/L: 19.12

Surface and Volume Properties
Accessible surface: 705.939	Positive charged surface: 446.17	Negative charged surface: 259.769	Volume: 382.75
Hydrophobic surface: 632.617	Hydrophilic surface: 73.322

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.