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MMsINC code: MMs03022007

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Cl\C(=C/CC1(CCCC)C(=O)N(NC1=O)c1ccccc1)\C

InChI:

InChI=1/C17H21ClN2O2/c1-3-4-11-17(12-10-13(2)18)15(21)19-20(16(17)22)14-8-6-5-7-9-14/h5-10H,3-4,11-12H2,1-2H3,(H,19,21)/b13-10-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9672 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -4.64415	SlogP: 3.8826	Reactive groups: 0

Topological Properties
Globularity: 0.189231	Sterimol/B1: 3.99996	Sterimol/B2: 4.52555	Sterimol/B3: 5.08826
Sterimol/B4: 6.8251	Sterimol/L: 13.2438

Surface and Volume Properties
Accessible surface: 558.079	Positive charged surface: 313.789	Negative charged surface: 244.29	Volume: 307.75
Hydrophobic surface: 467.755	Hydrophilic surface: 90.324

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.