MMsINC Database Search


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MMsINC code: MMs00429995

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C=C(C=C(NC(=O)CCC2CCCC2)C1=O)C

InChI:

InChI=1/C21H25FN2O2/c1-15-12-19(23-20(25)11-8-16-4-2-3-5-16)21(26)24(13-15)14-17-6-9-18(22)10-7-17/h6-7,9-10,12-13,16H,2-5,8,11,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2852 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -5.58549	SlogP: 4.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0508687	Sterimol/B1: 2.11889	Sterimol/B2: 3.28232	Sterimol/B3: 3.98993
Sterimol/B4: 9.57828	Sterimol/L: 18.563

Surface and Volume Properties
Accessible surface: 651.326	Positive charged surface: 430.182	Negative charged surface: 221.144	Volume: 353.125
Hydrophobic surface: 582.141	Hydrophilic surface: 69.185

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.