MMsINC Database Search


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MMsINC code: MMs02119827

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)c2ncccc2C(OC(C)C)=O)cc1

InChI:

InChI=1/C19H22FN3O2/c1-14(2)25-19(24)17-4-3-9-21-18(17)23-12-10-22(11-13-23)16-7-5-15(20)6-8-16/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.823 kcal/mol

Physical Properties
Molecular Weight: 343.402 g/mol	logS: -3.56713	SlogP: 3.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0894588	Sterimol/B1: 2.56314	Sterimol/B2: 2.71478	Sterimol/B3: 4.48756
Sterimol/B4: 9.43595	Sterimol/L: 16.2845

Surface and Volume Properties
Accessible surface: 608.774	Positive charged surface: 417.182	Negative charged surface: 191.592	Volume: 331
Hydrophobic surface: 524.566	Hydrophilic surface: 84.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.