MMsINC Database Search


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MMsINC code: MMs03217933

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(cc3c(c2)cccc3)c(NCCCNc2ccccc2)cc1

InChI:

InChI=1/C22H21N3/c1-2-9-19(10-3-1)23-12-6-13-24-21-11-14-25-22-16-18-8-5-4-7-17(18)15-20(21)22/h1-5,7-11,14-16,23H,6,12-13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9436 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.44033	SlogP: 5.3021	Reactive groups: 0

Topological Properties
Globularity: 0.00392922	Sterimol/B1: 2.36868	Sterimol/B2: 2.38969	Sterimol/B3: 4.99985
Sterimol/B4: 6.26643	Sterimol/L: 20.6616

Surface and Volume Properties
Accessible surface: 628.767	Positive charged surface: 384.437	Negative charged surface: 227.723	Volume: 340.75
Hydrophobic surface: 577.517	Hydrophilic surface: 51.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.