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MMsINC code: MMs02691289

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C23H26N2O/c1-4-17-9-11-18(12-10-17)22-15-20(23(26)24-14-13-16(2)3)19-7-5-6-8-21(19)25-22/h5-12,15-16H,4,13-14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9696 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.06329	SlogP: 5.24007	Reactive groups: 0

Topological Properties
Globularity: 0.0275713	Sterimol/B1: 2.28655	Sterimol/B2: 2.3436	Sterimol/B3: 4.0685
Sterimol/B4: 11.797	Sterimol/L: 16.9369

Surface and Volume Properties
Accessible surface: 671.247	Positive charged surface: 414.784	Negative charged surface: 246.106	Volume: 367.125
Hydrophobic surface: 551.407	Hydrophilic surface: 119.84

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.