MMsINC Database Search


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MMsINC code: MMs00633037

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(O)Cn2cc(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O2/c19-15-6-8-17(9-7-15)23-12-16(22)10-21-11-18(20-13-21)14-4-2-1-3-5-14/h1-9,11,13,16,22H,10,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8443 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.65476	SlogP: 3.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0414667	Sterimol/B1: 3.05986	Sterimol/B2: 3.51279	Sterimol/B3: 3.73161
Sterimol/B4: 5.65073	Sterimol/L: 20.7031

Surface and Volume Properties
Accessible surface: 600.558	Positive charged surface: 330.931	Negative charged surface: 269.627	Volume: 311.125
Hydrophobic surface: 535.047	Hydrophilic surface: 65.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.