MMsINC Database Search


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MMsINC code: MMs02720972

Type: Neutral
Formula: C₁₇H₂₂IN₃O

SMILES:

Ic1cnn(C)c1C(=O)NC(CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H22IN3O/c1-5-15(13-8-6-12(7-9-13)11(2)3)20-17(22)16-14(18)10-19-21(16)4/h6-11,15H,5H2,1-4H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2009 kcal/mol

Physical Properties
Molecular Weight: 411.287 g/mol	logS: -4.80674	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.109105	Sterimol/B1: 2.3513	Sterimol/B2: 4.13426	Sterimol/B3: 5.2222
Sterimol/B4: 8.49728	Sterimol/L: 15.0036

Surface and Volume Properties
Accessible surface: 598.967	Positive charged surface: 362.563	Negative charged surface: 236.404	Volume: 331.875
Hydrophobic surface: 498.166	Hydrophilic surface: 100.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.