MMsINC Database Search


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MMsINC code: MMs01136854

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCCCC)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C23H27N3O/c1-4-5-9-14-24-23(27)22-16-20(19-10-7-6-8-11-19)25-26(22)21-13-12-17(2)15-18(21)3/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)=82.8858 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.42683	SlogP: 5.07614	Reactive groups: 0

Topological Properties
Globularity: 0.0372866	Sterimol/B1: 3.34057	Sterimol/B2: 3.70281	Sterimol/B3: 3.78232
Sterimol/B4: 7.91911	Sterimol/L: 19.9481

Surface and Volume Properties
Accessible surface: 654.792	Positive charged surface: 414.966	Negative charged surface: 239.827	Volume: 378.5
Hydrophobic surface: 581.455	Hydrophilic surface: 73.337

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.