MMsINC Database Search


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MMsINC code: MMs02445382

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

ClCCNC(=O)NC1CCc2c(C1)cccc2

InChI:

InChI=1/C13H17ClN2O/c14-7-8-15-13(17)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-4,12H,5-9H2,(H2,15,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.75208 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -2.58462	SlogP: 2.08184	Reactive groups: 1

Topological Properties
Globularity: 0.042003	Sterimol/B1: 2.78364	Sterimol/B2: 3.33408	Sterimol/B3: 3.57306
Sterimol/B4: 4.99189	Sterimol/L: 16.8181

Surface and Volume Properties
Accessible surface: 496.717	Positive charged surface: 303.833	Negative charged surface: 192.884	Volume: 244.625
Hydrophobic surface: 358.704	Hydrophilic surface: 138.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.