MMsINC Database Search


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MMsINC code: MMs01339662

Type: Neutral
Formula: C₂₀H₂₁IN₂

SMILES:

Ic1cc(C)c(\N=C\C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1

InChI:

InChI=1/C20H21IN2/c1-14-13-15(21)9-10-17(14)22-12-11-19-20(2,3)16-7-5-6-8-18(16)23(19)4/h5-13H,1-4H3/b19-11+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1817 kcal/mol

Physical Properties
Molecular Weight: 416.306 g/mol	logS: -5.57424	SlogP: 5.61342	Reactive groups: 0

Topological Properties
Globularity: 0.0667908	Sterimol/B1: 2.67012	Sterimol/B2: 2.87289	Sterimol/B3: 4.41929
Sterimol/B4: 6.83825	Sterimol/L: 18.1083

Surface and Volume Properties
Accessible surface: 607.844	Positive charged surface: 325.287	Negative charged surface: 282.557	Volume: 346.125
Hydrophobic surface: 568.041	Hydrophilic surface: 39.803

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.