MMsINC Database Search


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MMsINC code: MMs00852735

Type: Neutral
Formula: C₁₆H₂₁ClFN₃O₂

SMILES:

Clc1cc(F)ccc1CN1CCN(CC(=O)NC(CC)C)C1=O

InChI:

InChI=1/C16H21ClFN3O2/c1-3-11(2)19-15(22)10-21-7-6-20(16(21)23)9-12-4-5-13(18)8-14(12)17/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1148 kcal/mol

Physical Properties
Molecular Weight: 341.814 g/mol	logS: -3.36712	SlogP: 2.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0658041	Sterimol/B1: 2.82703	Sterimol/B2: 3.08848	Sterimol/B3: 4.68849
Sterimol/B4: 5.43204	Sterimol/L: 17.2562

Surface and Volume Properties
Accessible surface: 587.678	Positive charged surface: 373.562	Negative charged surface: 214.116	Volume: 315.125
Hydrophobic surface: 471.699	Hydrophilic surface: 115.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.