MMsINC Database Search


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MMsINC code: MMs01209131

Type: Neutral
Formula: C₂₄H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)COc1c(cccc1C)-c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C24H21FN2O3/c1-15-5-4-8-20-22(15)27-24(30-20)19-7-3-6-16(2)23(19)29-14-21(28)26-13-17-9-11-18(25)12-10-17/h3-12H,13-14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.17 kcal/mol

Physical Properties
Molecular Weight: 404.441 g/mol	logS: -7.30732	SlogP: 5.21234	Reactive groups: 0

Topological Properties
Globularity: 0.05914	Sterimol/B1: 2.81427	Sterimol/B2: 3.40397	Sterimol/B3: 4.66678
Sterimol/B4: 10.4787	Sterimol/L: 16.9453

Surface and Volume Properties
Accessible surface: 686.147	Positive charged surface: 393.024	Negative charged surface: 293.122	Volume: 384.75
Hydrophobic surface: 613.989	Hydrophilic surface: 72.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.