MMsINC Database Search


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MMsINC code: MMs02319131

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

ClCCNC(=O)NC(Cc1ccccc1)(C)C

InChI:

InChI=1/C13H19ClN2O/c1-13(2,16-12(17)15-9-8-14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4508 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -2.8534	SlogP: 2.54567	Reactive groups: 1

Topological Properties
Globularity: 0.0685941	Sterimol/B1: 2.35656	Sterimol/B2: 2.37347	Sterimol/B3: 4.09764
Sterimol/B4: 4.87575	Sterimol/L: 17.0395

Surface and Volume Properties
Accessible surface: 493.278	Positive charged surface: 294.435	Negative charged surface: 198.844	Volume: 253
Hydrophobic surface: 339.161	Hydrophilic surface: 154.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.