MMsINC Database Search


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MMsINC code: MMs01133183

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C23H25FN2O/c1-4-5-14-25-23(27)21-15-22(18-8-10-19(24)11-9-18)26(17(21)3)20-12-6-16(2)7-13-20/h6-13,15H,4-5,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6132 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -6.21377	SlogP: 5.43014	Reactive groups: 0

Topological Properties
Globularity: 0.0296588	Sterimol/B1: 3.28803	Sterimol/B2: 3.59599	Sterimol/B3: 5.44793
Sterimol/B4: 6.43521	Sterimol/L: 19.4993

Surface and Volume Properties
Accessible surface: 663.867	Positive charged surface: 412.495	Negative charged surface: 251.372	Volume: 369.75
Hydrophobic surface: 596.604	Hydrophilic surface: 67.263

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

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Ions/Tautomers related molecules: no related molecules available.