MMsINC Database Search


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MMsINC code: MMs00498733

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1c(c2CN(COc2cc1C)c1ccc(cc1)C)C

InChI:

InChI=1/C17H18ClNO/c1-11-4-6-14(7-5-11)19-9-15-13(3)17(18)12(2)8-16(15)20-10-19/h4-8H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.738 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -4.51406	SlogP: 4.88816	Reactive groups: 0

Topological Properties
Globularity: 0.0205225	Sterimol/B1: 2.7756	Sterimol/B2: 2.84765	Sterimol/B3: 4.28473
Sterimol/B4: 4.51749	Sterimol/L: 16.0527

Surface and Volume Properties
Accessible surface: 515.378	Positive charged surface: 291.24	Negative charged surface: 224.139	Volume: 279.875
Hydrophobic surface: 486.149	Hydrophilic surface: 29.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.