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MMsINC code: MMs02238452

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O1CCN(CC1)CCCCNc1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C22H27N3O/c1-17-16-21(23-10-4-5-11-25-12-14-26-15-13-25)24-20-9-8-18-6-2-3-7-19(18)22(17)20/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.256 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.02585	SlogP: 4.22072	Reactive groups: 0

Topological Properties
Globularity: 0.0144554	Sterimol/B1: 1.969	Sterimol/B2: 2.74298	Sterimol/B3: 3.57535
Sterimol/B4: 7.29081	Sterimol/L: 21.5585

Surface and Volume Properties
Accessible surface: 645.146	Positive charged surface: 465.972	Negative charged surface: 163.772	Volume: 361
Hydrophobic surface: 579.139	Hydrophilic surface: 66.007

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

MMs02238453
NCID-ZINC01581025