MMsINC Database Search


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MMsINC code: MMs00830663

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(Nc2cc(nc3c2cc(OCC)cc3)C)ccc1

InChI:

InChI=1/C18H17ClN2O/c1-3-22-15-7-8-17-16(11-15)18(9-12(2)20-17)21-14-6-4-5-13(19)10-14/h4-11H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4967 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.01901	SlogP: 5.33892	Reactive groups: 0

Topological Properties
Globularity: 0.0321539	Sterimol/B1: 3.03416	Sterimol/B2: 3.71747	Sterimol/B3: 4.0137
Sterimol/B4: 8.03404	Sterimol/L: 16.4649

Surface and Volume Properties
Accessible surface: 569.487	Positive charged surface: 318.298	Negative charged surface: 245.606	Volume: 298.625
Hydrophobic surface: 510.741	Hydrophilic surface: 58.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.