MMsINC Database Search


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MMsINC code: MMs00419899

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)C2CCCC2)c1C

InChI:

InChI=1/C17H21ClN2O2/c1-11-14(18)7-4-8-15(11)19-17(22)12-9-16(21)20(10-12)13-5-2-3-6-13/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7034 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.29147	SlogP: 3.37802	Reactive groups: 0

Topological Properties
Globularity: 0.0505721	Sterimol/B1: 2.98365	Sterimol/B2: 3.30106	Sterimol/B3: 3.5122
Sterimol/B4: 6.84114	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 552.255	Positive charged surface: 327.477	Negative charged surface: 224.778	Volume: 303.625
Hydrophobic surface: 480.737	Hydrophilic surface: 71.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.