MMsINC Database Search


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MMsINC code: MMs01620555

Type: Neutral
Formula: C₁₉H₁₉IN₂

SMILES:

Ic1ccc(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)cc1

InChI:

InChI=1/C19H19IN2/c1-19(2)16-6-4-5-7-17(16)22(3)18(19)12-13-21-15-10-8-14(20)9-11-15/h4-13H,1-3H3/b18-12-,21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.393 kcal/mol

Physical Properties
Molecular Weight: 402.279 g/mol	logS: -5.41377	SlogP: 5.305	Reactive groups: 0

Topological Properties
Globularity: 0.0470141	Sterimol/B1: 2.34503	Sterimol/B2: 2.40321	Sterimol/B3: 4.82613
Sterimol/B4: 7.11618	Sterimol/L: 18.1111

Surface and Volume Properties
Accessible surface: 587.863	Positive charged surface: 301.477	Negative charged surface: 286.386	Volume: 325.75
Hydrophobic surface: 534.049	Hydrophilic surface: 53.814

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.