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MMsINC code: MMs00417877

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(NCCc1ccccc1)C(N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H29N3O/c1-19(22(26)23-13-12-20-8-4-2-5-9-20)25-16-14-24(15-17-25)18-21-10-6-3-7-11-21/h2-11,19H,12-18H2,1H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.415 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -3.63221	SlogP: 2.81797	Reactive groups: 0

Topological Properties
Globularity: 0.0550081	Sterimol/B1: 1.97571	Sterimol/B2: 3.14643	Sterimol/B3: 5.47159
Sterimol/B4: 7.46299	Sterimol/L: 19.5254

Surface and Volume Properties
Accessible surface: 674.455	Positive charged surface: 457.933	Negative charged surface: 216.521	Volume: 369.5
Hydrophobic surface: 611.896	Hydrophilic surface: 62.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00417878
ASINEX-ZINC04968794