MMsINC Database Search


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MMsINC code: MMs00540964

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NCCCCCC)ccc1C

InChI:

InChI=1/C18H25ClN2O2/c1-3-4-5-6-9-20-18(23)14-10-17(22)21(12-14)15-8-7-13(2)16(19)11-15/h7-8,11,14H,3-6,9-10,12H2,1-2H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0094 kcal/mol

Physical Properties
Molecular Weight: 336.863 g/mol	logS: -4.41019	SlogP: 3.69782	Reactive groups: 0

Topological Properties
Globularity: 0.0137882	Sterimol/B1: 2.92144	Sterimol/B2: 3.38708	Sterimol/B3: 4.01637
Sterimol/B4: 4.20728	Sterimol/L: 22.0776

Surface and Volume Properties
Accessible surface: 637.767	Positive charged surface: 415.166	Negative charged surface: 222.601	Volume: 333
Hydrophobic surface: 537.957	Hydrophilic surface: 99.81

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.