MMsINC Database Search


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MMsINC code: MMs00851993

Type: Neutral
Formula: C₂₀H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCCCCC1)C

InChI:

InChI=1/C20H27FN2O2/c1-20(19(25)22-17-6-4-2-3-5-7-17)13-12-18(24)23(20)14-15-8-10-16(21)11-9-15/h8-11,17H,2-7,12-14H2,1H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8262 kcal/mol

Physical Properties
Molecular Weight: 346.446 g/mol	logS: -4.43867	SlogP: 3.8122	Reactive groups: 0

Topological Properties
Globularity: 0.193712	Sterimol/B1: 2.18171	Sterimol/B2: 3.02539	Sterimol/B3: 5.83543
Sterimol/B4: 8.90463	Sterimol/L: 13.7133

Surface and Volume Properties
Accessible surface: 574.173	Positive charged surface: 383.294	Negative charged surface: 190.879	Volume: 343.5
Hydrophobic surface: 511.137	Hydrophilic surface: 63.036

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