MMsINC Database Search


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MMsINC code: MMs01146595

Type: Neutral
Formula: C₂₁H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCCCOC

InChI:

InChI=1/C21H27FN2O2/c1-15-18-6-3-4-7-19(18)24(14-16-8-10-17(22)11-9-16)20(15)21(25)23-12-5-13-26-2/h8-11H,3-7,12-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.149 kcal/mol

Physical Properties
Molecular Weight: 358.457 g/mol	logS: -3.67773	SlogP: 3.89536	Reactive groups: 0

Topological Properties
Globularity: 0.0968527	Sterimol/B1: 2.17071	Sterimol/B2: 2.48053	Sterimol/B3: 5.77564
Sterimol/B4: 9.85222	Sterimol/L: 17.1018

Surface and Volume Properties
Accessible surface: 651.456	Positive charged surface: 471.647	Negative charged surface: 179.809	Volume: 362.625
Hydrophobic surface: 598.579	Hydrophilic surface: 52.877

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.