MMsINC Database Search


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MMsINC code: MMs03180186

Type: Neutral
Formula: C₁₅H₁₅IN₂O

SMILES:

Ic1ccc(cc1)C(=O)N(Cc1ccncc1)CC

InChI:

InChI=1/C15H15IN2O/c1-2-18(11-12-7-9-17-10-8-12)15(19)13-3-5-14(16)6-4-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4461 kcal/mol

Physical Properties
Molecular Weight: 366.202 g/mol	logS: -3.25351	SlogP: 3.6149	Reactive groups: 0

Topological Properties
Globularity: 0.106427	Sterimol/B1: 2.08432	Sterimol/B2: 3.41442	Sterimol/B3: 4.00602
Sterimol/B4: 7.25659	Sterimol/L: 15.1049

Surface and Volume Properties
Accessible surface: 510.131	Positive charged surface: 278.247	Negative charged surface: 231.884	Volume: 279
Hydrophobic surface: 443.821	Hydrophilic surface: 66.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.