MMsINC Database Search


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MMsINC code: MMs01159130

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)NCCCCCC

InChI:

InChI=1/C23H25FN2O/c1-3-4-5-6-13-25-23(27)20-15-22(17-8-10-18(24)11-9-17)26-21-12-7-16(2)14-19(20)21/h7-12,14-15H,3-6,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4245 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -7.35827	SlogP: 5.65942	Reactive groups: 0

Topological Properties
Globularity: 0.0106892	Sterimol/B1: 2.427	Sterimol/B2: 2.63306	Sterimol/B3: 7.6585
Sterimol/B4: 7.73434	Sterimol/L: 18.3575

Surface and Volume Properties
Accessible surface: 685.42	Positive charged surface: 424.72	Negative charged surface: 249.588	Volume: 368.875
Hydrophobic surface: 607.463	Hydrophilic surface: 77.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.