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MMsINC code: MMs01685621

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(Nc1ccccc1N1CCCC1)Cc1c(c2c(nc1C)cccc2)C

InChI:

InChI=1/C23H25N3O/c1-16-18-9-3-4-10-20(18)24-17(2)19(16)15-23(27)25-21-11-5-6-12-22(21)26-13-7-8-14-26/h3-6,9-12H,7-8,13-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.003 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.27198	SlogP: 4.63301	Reactive groups: 0

Topological Properties
Globularity: 0.111632	Sterimol/B1: 2.45675	Sterimol/B2: 4.54305	Sterimol/B3: 4.6402
Sterimol/B4: 7.01447	Sterimol/L: 17.7791

Surface and Volume Properties
Accessible surface: 639.307	Positive charged surface: 421.919	Negative charged surface: 212.353	Volume: 366
Hydrophobic surface: 583.267	Hydrophilic surface: 56.04

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.