MMsINC Database Search


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MMsINC code: MMs01620644

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)N\N=C/2\CC(CCC\2)C)cc1

InChI:

InChI=1/C16H21ClN2O2/c1-11-4-3-5-14(8-11)18-19-16(20)10-21-15-7-6-13(17)9-12(15)2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20)/b18-14+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2834 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -4.38729	SlogP: 3.70952	Reactive groups: 0

Topological Properties
Globularity: 0.0217142	Sterimol/B1: 1.969	Sterimol/B2: 2.81309	Sterimol/B3: 3.233
Sterimol/B4: 6.82717	Sterimol/L: 18.8581

Surface and Volume Properties
Accessible surface: 584.497	Positive charged surface: 351.54	Negative charged surface: 232.958	Volume: 298.375
Hydrophobic surface: 494.844	Hydrophilic surface: 89.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.