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MMsINC code: MMs01393591

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C23H27N3O/c1-15-6-5-7-22(16(15)2)25-10-12-26(13-11-25)23(27)19-8-9-21-20(14-19)17(3)18(4)24-21/h5-9,14,24H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.391 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.69376	SlogP: 4.36398	Reactive groups: 0

Topological Properties
Globularity: 0.0873497	Sterimol/B1: 2.56907	Sterimol/B2: 4.37223	Sterimol/B3: 4.51305
Sterimol/B4: 7.20049	Sterimol/L: 18.3981

Surface and Volume Properties
Accessible surface: 642.683	Positive charged surface: 419.931	Negative charged surface: 218.738	Volume: 372.875
Hydrophobic surface: 570.48	Hydrophilic surface: 72.203

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