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MMsINC code: MMs00772941

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O2/c1-17-6-8-18(9-7-17)22-16-20(19-4-2-3-5-21(19)25-22)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.972 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.17802	SlogP: 3.27222	Reactive groups: 0

Topological Properties
Globularity: 0.0180723	Sterimol/B1: 2.22707	Sterimol/B2: 3.11196	Sterimol/B3: 3.13979
Sterimol/B4: 12.364	Sterimol/L: 17.4898

Surface and Volume Properties
Accessible surface: 680.56	Positive charged surface: 454.664	Negative charged surface: 215.276	Volume: 373.5
Hydrophobic surface: 612.709	Hydrophilic surface: 67.851

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

MMs00772942
CHEMBRIDGE-ZINC04611761