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MMsINC code: MMs02251772

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

ClCCNC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C11H15ClN2O/c12-6-7-14-11(15)10(13)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8515 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -2.04912	SlogP: 0.91137	Reactive groups: 1

Topological Properties
Globularity: 0.0493316	Sterimol/B1: 2.89654	Sterimol/B2: 3.19649	Sterimol/B3: 3.42768
Sterimol/B4: 4.82252	Sterimol/L: 15.5345

Surface and Volume Properties
Accessible surface: 458.953	Positive charged surface: 264.046	Negative charged surface: 194.908	Volume: 219.75
Hydrophobic surface: 301.934	Hydrophilic surface: 157.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02251773
NCID-ZINC01598090