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MMsINC code: MMs00908788

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCCCN(Cc1ccccc1)C

InChI:

InChI=1/C22H27N3O2/c1-24(17-18-7-3-2-4-8-18)15-6-14-23-22(27)19-10-12-20(13-11-19)25-16-5-9-21(25)26/h2-4,7-8,10-13H,5-6,9,14-17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.365 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -3.7272	SlogP: 3.3317	Reactive groups: 0

Topological Properties
Globularity: 0.0260237	Sterimol/B1: 2.26431	Sterimol/B2: 4.36706	Sterimol/B3: 5.10699
Sterimol/B4: 5.51599	Sterimol/L: 22.1878

Surface and Volume Properties
Accessible surface: 683.616	Positive charged surface: 468.718	Negative charged surface: 214.898	Volume: 371.875
Hydrophobic surface: 596.053	Hydrophilic surface: 87.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00908789
CHEMDIV-ZINC03055635