MMsINC Database Search


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MMsINC code: MMs02789367

Type: Neutral
Formula: C₁₇H₁₅IN₂O₂

SMILES:

Ic1cc(ccc1)-c1oc2c(n1)cc(NC(=O)CCC)cc2

InChI:

InChI=1/C17H15IN2O2/c1-2-4-16(21)19-13-7-8-15-14(10-13)20-17(22-15)11-5-3-6-12(18)9-11/h3,5-10H,2,4H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0305 kcal/mol

Physical Properties
Molecular Weight: 406.223 g/mol	logS: -6.61851	SlogP: 4.838	Reactive groups: 0

Topological Properties
Globularity: 0.0102021	Sterimol/B1: 2.81904	Sterimol/B2: 2.90563	Sterimol/B3: 4.97622
Sterimol/B4: 6.96903	Sterimol/L: 18.1711

Surface and Volume Properties
Accessible surface: 593.066	Positive charged surface: 315.425	Negative charged surface: 277.641	Volume: 306.5
Hydrophobic surface: 490.229	Hydrophilic surface: 102.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.