MMsINC Database Search


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MMsINC code: MMs02868849

Type: Neutral
Formula: C₂₂H₂₈IN

SMILES:

Ic1ccc(cc1)-c1ncc(cc1)C1CCC(CC1)CCCCC

InChI:

InChI=1/C22H28IN/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(24-16-20)19-10-13-21(23)14-11-19/h10-18H,2-9H2,1H3/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.574 kcal/mol

Physical Properties
Molecular Weight: 433.377 g/mol	logS: -8.72407	SlogP: 7.2073	Reactive groups: 0

Topological Properties
Globularity: 0.0343912	Sterimol/B1: 2.76791	Sterimol/B2: 3.43047	Sterimol/B3: 4.4994
Sterimol/B4: 4.90569	Sterimol/L: 23.4636

Surface and Volume Properties
Accessible surface: 667.678	Positive charged surface: 411.126	Negative charged surface: 252.371	Volume: 375.875
Hydrophobic surface: 632.448	Hydrophilic surface: 35.23

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.