MMsINC Database Search


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MMsINC code: MMs01025192

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC2CCCC2)c1C(O)=O

InChI:

InChI=1/C23H25FN2O2/c1-15-6-11-19-20(13-25-18-4-2-3-5-18)22(23(27)28)26(21(19)12-15)14-16-7-9-17(24)10-8-16/h6-12,18,25H,2-5,13-14H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3252 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -4.92433	SlogP: 5.40032	Reactive groups: 0

Topological Properties
Globularity: 0.0686923	Sterimol/B1: 2.3637	Sterimol/B2: 3.24469	Sterimol/B3: 4.21647
Sterimol/B4: 10.0743	Sterimol/L: 16.6622

Surface and Volume Properties
Accessible surface: 641.91	Positive charged surface: 405.456	Negative charged surface: 232.529	Volume: 372.375
Hydrophobic surface: 547.705	Hydrophilic surface: 94.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.