MMsINC Database Search


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MMsINC code: MMs03275151

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₂

SMILES:

Clc1cc(C)c(OCC(=O)NN=C2CCC(CC2)CCC)cc1

InChI:

InChI=1/C18H25ClN2O2/c1-3-4-14-5-8-16(9-6-14)20-21-18(22)12-23-17-10-7-15(19)11-13(17)2/h7,10-11,14H,3-6,8-9,12H2,1-2H3,(H,21,22)/b20-16-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8936 kcal/mol

Physical Properties
Molecular Weight: 336.863 g/mol	logS: -5.41773	SlogP: 4.48972	Reactive groups: 0

Topological Properties
Globularity: 0.0277496	Sterimol/B1: 2.50708	Sterimol/B2: 3.04054	Sterimol/B3: 4.52414
Sterimol/B4: 6.73836	Sterimol/L: 20.2866

Surface and Volume Properties
Accessible surface: 634.883	Positive charged surface: 397.505	Negative charged surface: 237.378	Volume: 332.375
Hydrophobic surface: 545.521	Hydrophilic surface: 89.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.