MMsINC Database Search


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MMsINC code: MMs02865383

Type: Neutral
Formula: C₁₇H₂₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(O)(CCCCCC)CN1CCNC1

InChI:

InChI=1/C17H26Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,11,20,22H,2-5,8-10,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7955 kcal/mol

Physical Properties
Molecular Weight: 345.314 g/mol	logS: -4.73351	SlogP: 4.3256	Reactive groups: 0

Topological Properties
Globularity: 0.108895	Sterimol/B1: 3.70063	Sterimol/B2: 4.51416	Sterimol/B3: 5.211
Sterimol/B4: 7.09398	Sterimol/L: 16.3194

Surface and Volume Properties
Accessible surface: 603.898	Positive charged surface: 396.688	Negative charged surface: 207.211	Volume: 334.625
Hydrophobic surface: 517.781	Hydrophilic surface: 86.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.