MMsINC Database Search


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MMsINC code: MMs01023503

Type: Neutral
Formula: C₁₈H₁₉F₂N₃O

SMILES:

Fc1ccc(F)cc1NC(=O)NCCN1CCCc2c1cccc2

InChI:

InChI=1/C18H19F2N3O/c19-14-7-8-15(20)16(12-14)22-18(24)21-9-11-23-10-3-5-13-4-1-2-6-17(13)23/h1-2,4,6-8,12H,3,5,9-11H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.839 kcal/mol

Physical Properties
Molecular Weight: 331.366 g/mol	logS: -4.12554	SlogP: 3.53907	Reactive groups: 0

Topological Properties
Globularity: 0.0136087	Sterimol/B1: 2.7864	Sterimol/B2: 2.93888	Sterimol/B3: 3.14144
Sterimol/B4: 6.89238	Sterimol/L: 18.271

Surface and Volume Properties
Accessible surface: 564.764	Positive charged surface: 348.23	Negative charged surface: 216.534	Volume: 304.625
Hydrophobic surface: 494.351	Hydrophilic surface: 70.413

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