MMsINC Database Search


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MMsINC code: MMs02962720

Type: Neutral
Formula: C₂₂H₁₉IN₂

SMILES:

Ic1cc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)ccc1C

InChI:

InChI=1/C22H19IN2/c1-3-25-21-7-5-4-6-18(21)19-12-16(9-11-22(19)25)14-24-17-10-8-15(2)20(23)13-17/h4-14H,3H2,1-2H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5384 kcal/mol

Physical Properties
Molecular Weight: 438.312 g/mol	logS: -6.81941	SlogP: 6.74442	Reactive groups: 0

Topological Properties
Globularity: 0.0256276	Sterimol/B1: 2.39372	Sterimol/B2: 3.34604	Sterimol/B3: 4.20585
Sterimol/B4: 8.22168	Sterimol/L: 18.4251

Surface and Volume Properties
Accessible surface: 645.637	Positive charged surface: 326.031	Negative charged surface: 307.954	Volume: 359.625
Hydrophobic surface: 606.63	Hydrophilic surface: 39.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.