MMsINC Database Search


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MMsINC code: MMs00868712

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O/c1-26-17-6-4-5-16(13-17)23-21-18-7-2-3-8-19(18)24-20(25-21)14-9-11-15(22)12-10-14/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.811 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -7.53633	SlogP: 5.7024	Reactive groups: 0

Topological Properties
Globularity: 0.0285846	Sterimol/B1: 2.03376	Sterimol/B2: 3.93533	Sterimol/B3: 6.47257
Sterimol/B4: 8.89602	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 607.784	Positive charged surface: 325.418	Negative charged surface: 272.119	Volume: 339.25
Hydrophobic surface: 554.268	Hydrophilic surface: 53.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.