MMsINC Database Search


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MMsINC code: MMs00036931

Type: Neutral
Formula: C₂₀H₂₇FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)N1CCOCC1

InChI:

InChI=1/C20H27FN2O3/c1-2-15-14-23(20(25)16-3-5-18(21)6-4-16)8-7-17(15)13-19(24)22-9-11-26-12-10-22/h3-6,15,17H,2,7-14H2,1H3/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.244 kcal/mol

Physical Properties
Molecular Weight: 362.445 g/mol	logS: -3.30568	SlogP: 2.5629	Reactive groups: 0

Topological Properties
Globularity: 0.122484	Sterimol/B1: 2.29595	Sterimol/B2: 3.23967	Sterimol/B3: 5.05802
Sterimol/B4: 8.91498	Sterimol/L: 15.2844

Surface and Volume Properties
Accessible surface: 609.827	Positive charged surface: 435.466	Negative charged surface: 174.361	Volume: 349.625
Hydrophobic surface: 526.771	Hydrophilic surface: 83.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.