MMsINC Database Search


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MMsINC code: MMs00841793

Type: Neutral
Formula: C₁₁H₁₃ClN₂O

SMILES:

Clc1cc(ccc1)CN1CCCNC1=O

InChI:

InChI=1/C11H13ClN2O/c12-10-4-1-3-9(7-10)8-14-6-2-5-13-11(14)15/h1,3-4,7H,2,5-6,8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.93794 kcal/mol

Physical Properties
Molecular Weight: 224.691 g/mol	logS: -2.35114	SlogP: 2.5217	Reactive groups: 0

Topological Properties
Globularity: 0.175263	Sterimol/B1: 2.59707	Sterimol/B2: 2.93304	Sterimol/B3: 4.50004
Sterimol/B4: 5.97878	Sterimol/L: 11.5907

Surface and Volume Properties
Accessible surface: 416.539	Positive charged surface: 255.794	Negative charged surface: 160.745	Volume: 209.75
Hydrophobic surface: 348.005	Hydrophilic surface: 68.534

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