MMsINC Database Search


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MMsINC code: MMs00183110

Type: Neutral
Formula: C₁₉H₂₀INO

SMILES:

Ic1ccccc1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20INO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2753 kcal/mol

Physical Properties
Molecular Weight: 405.279 g/mol	logS: -5.18807	SlogP: 4.38607	Reactive groups: 0

Topological Properties
Globularity: 0.107511	Sterimol/B1: 2.53181	Sterimol/B2: 3.42148	Sterimol/B3: 5.20734
Sterimol/B4: 7.15535	Sterimol/L: 14.5701

Surface and Volume Properties
Accessible surface: 567.247	Positive charged surface: 309.521	Negative charged surface: 257.726	Volume: 324.75
Hydrophobic surface: 544.519	Hydrophilic surface: 22.728

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.