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MMsINC code: MMs00701944

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c27-23(24-11-6-12-26-13-15-28-16-14-26)20-17-22(18-7-2-1-3-8-18)25-21-10-5-4-9-19(20)21/h1-5,7-10,17H,6,11-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.052 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.90587	SlogP: 3.3539	Reactive groups: 0

Topological Properties
Globularity: 0.016837	Sterimol/B1: 2.55877	Sterimol/B2: 2.94582	Sterimol/B3: 3.40635
Sterimol/B4: 11.6492	Sterimol/L: 18.1747

Surface and Volume Properties
Accessible surface: 681.54	Positive charged surface: 454.918	Negative charged surface: 215.551	Volume: 373.875
Hydrophobic surface: 610.986	Hydrophilic surface: 70.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00701945
CHEMBRIDGE-ZINC02084514