MMsINC Database Search


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MMsINC code: MMs00842158

Type: Neutral
Formula: C₂₀H₂₇FN₂O₂

SMILES:

Fc1ccc(cc1)C1N(CCC)C(=O)CN(C1=O)C1CCC(CC1)C

InChI:

InChI=1/C20H27FN2O2/c1-3-12-22-18(24)13-23(17-10-4-14(2)5-11-17)20(25)19(22)15-6-8-16(21)9-7-15/h6-9,14,17,19H,3-5,10-13H2,1-2H3/t14-,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.965 kcal/mol

Physical Properties
Molecular Weight: 346.446 g/mol	logS: -4.45076	SlogP: 3.6218	Reactive groups: 0

Topological Properties
Globularity: 0.0973663	Sterimol/B1: 3.11068	Sterimol/B2: 3.5441	Sterimol/B3: 4.2078
Sterimol/B4: 7.60558	Sterimol/L: 16.2613

Surface and Volume Properties
Accessible surface: 589.887	Positive charged surface: 407.936	Negative charged surface: 181.95	Volume: 342.375
Hydrophobic surface: 493.484	Hydrophilic surface: 96.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.