MMsINC Database Search


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MMsINC code: MMs03152844

Type: Neutral
Formula: C₁₅H₂₂INO

SMILES:

Ic1cc(ccc1)C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C15H22INO/c1-11(2)6-4-7-12(3)17-15(18)13-8-5-9-14(16)10-13/h5,8-12H,4,6-7H2,1-3H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6674 kcal/mol

Physical Properties
Molecular Weight: 359.251 g/mol	logS: -5.4396	SlogP: 4.2358	Reactive groups: 0

Topological Properties
Globularity: 0.114329	Sterimol/B1: 1.98916	Sterimol/B2: 4.60028	Sterimol/B3: 6.61815
Sterimol/B4: 6.6635	Sterimol/L: 14.672

Surface and Volume Properties
Accessible surface: 565.589	Positive charged surface: 314.054	Negative charged surface: 251.535	Volume: 292.875
Hydrophobic surface: 474.215	Hydrophilic surface: 91.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.