MMsINC Database Search


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MMsINC code: MMs01941199

Type: Neutral
Formula: C₁₆H₁₈FN₃O₂

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C16H18FN3O2/c17-12-4-5-13-11(9-12)10-14(19-13)16(22)18-6-2-8-20-7-1-3-15(20)21/h4-5,9-10,19H,1-3,6-8H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4859 kcal/mol

Physical Properties
Molecular Weight: 303.337 g/mol	logS: -2.76969	SlogP: 2.0493	Reactive groups: 0

Topological Properties
Globularity: 0.0282127	Sterimol/B1: 2.46464	Sterimol/B2: 3.37426	Sterimol/B3: 4.02649
Sterimol/B4: 6.47813	Sterimol/L: 18.5449

Surface and Volume Properties
Accessible surface: 561.691	Positive charged surface: 348.273	Negative charged surface: 207.607	Volume: 285.375
Hydrophobic surface: 452.22	Hydrophilic surface: 109.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.