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MMsINC code: MMs00761954

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O(c1cc(ccc1)CN1CCN(CC1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C23H25N3O/c1-2-6-22(7-3-1)27-23-8-4-5-21(17-23)19-26-15-13-25(14-16-26)18-20-9-11-24-12-10-20/h1-12,17H,13-16,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.972 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -3.59553	SlogP: 4.7245	Reactive groups: 0

Topological Properties
Globularity: 0.0633886	Sterimol/B1: 3.8143	Sterimol/B2: 4.14691	Sterimol/B3: 4.33163
Sterimol/B4: 5.33459	Sterimol/L: 20.0625

Surface and Volume Properties
Accessible surface: 656.678	Positive charged surface: 471.954	Negative charged surface: 184.724	Volume: 369.375
Hydrophobic surface: 626.191	Hydrophilic surface: 30.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00761955
CHEMBRIDGE-ZINC04116877