MMsINC Database Search


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MMsINC code: MMs02282243

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)NCCCC)c(cc1)C

InChI:

InChI=1/C12H17ClN2O/c1-3-4-7-14-12(16)15-11-8-10(13)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8076 kcal/mol

Physical Properties
Molecular Weight: 240.734 g/mol	logS: -3.36715	SlogP: 3.57002	Reactive groups: 0

Topological Properties
Globularity: 0.0193824	Sterimol/B1: 2.58584	Sterimol/B2: 2.8798	Sterimol/B3: 3.9731
Sterimol/B4: 6.00165	Sterimol/L: 15.9002

Surface and Volume Properties
Accessible surface: 491.036	Positive charged surface: 301.151	Negative charged surface: 189.884	Volume: 238.25
Hydrophobic surface: 411.221	Hydrophilic surface: 79.815

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.