MMsINC Database Search


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MMsINC code: MMs01678940

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂

SMILES:

Fc1ccccc1OCCNC(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C18H21FN2O2/c1-14(18(22)21-13-15-7-3-2-4-8-15)20-11-12-23-17-10-6-5-9-16(17)19/h2-10,14,20H,11-13H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7983 kcal/mol

Physical Properties
Molecular Weight: 316.376 g/mol	logS: -3.76486	SlogP: 2.7654	Reactive groups: 0

Topological Properties
Globularity: 0.0438847	Sterimol/B1: 2.32161	Sterimol/B2: 3.34372	Sterimol/B3: 4.47025
Sterimol/B4: 5.17918	Sterimol/L: 20.2422

Surface and Volume Properties
Accessible surface: 616.198	Positive charged surface: 375.766	Negative charged surface: 240.433	Volume: 315.625
Hydrophobic surface: 536.587	Hydrophilic surface: 79.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.