MMsINC Database Search


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MMsINC code: MMs02634604

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C18H13ClN2O2/c1-10-7-8-14-15(9-10)22-18(20-14)16-11(2)23-21-17(16)12-5-3-4-6-13(12)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8657 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -7.26368	SlogP: 5.42004	Reactive groups: 0

Topological Properties
Globularity: 0.0423549	Sterimol/B1: 3.27513	Sterimol/B2: 3.72579	Sterimol/B3: 4.6508
Sterimol/B4: 7.26774	Sterimol/L: 14.5417

Surface and Volume Properties
Accessible surface: 538.608	Positive charged surface: 273.5	Negative charged surface: 265.108	Volume: 294.75
Hydrophobic surface: 498.766	Hydrophilic surface: 39.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.