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MMsINC code: MMs00962294

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCCN(CC)c1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H27N3O/c1-3-25(19-10-5-4-6-11-19)15-9-14-23-22(26)16-18-17-24(2)21-13-8-7-12-20(18)21/h4-8,10-13,17H,3,9,14-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7939 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.02712	SlogP: 4.11277	Reactive groups: 0

Topological Properties
Globularity: 0.0301453	Sterimol/B1: 2.42236	Sterimol/B2: 2.46143	Sterimol/B3: 4.44952
Sterimol/B4: 7.94047	Sterimol/L: 19.2252

Surface and Volume Properties
Accessible surface: 672.36	Positive charged surface: 457.854	Negative charged surface: 210.779	Volume: 369.5
Hydrophobic surface: 581.319	Hydrophilic surface: 91.041

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.