MMsINC Database Search


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MMsINC code: MMs00772830

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cc(C(=O)N2CCN(CC2)c2ccc([N+](=O)[O-])cc2)c(OC)cc1

InChI:

InChI=1/C18H18ClN3O4/c1-26-17-7-2-13(19)12-16(17)18(23)21-10-8-20(9-11-21)14-3-5-15(6-4-14)22(24)25/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.14 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.87051	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.143884	Sterimol/B1: 2.54218	Sterimol/B2: 3.21804	Sterimol/B3: 6.21664
Sterimol/B4: 8.49391	Sterimol/L: 16.7022

Surface and Volume Properties
Accessible surface: 599.791	Positive charged surface: 328.908	Negative charged surface: 270.883	Volume: 327.375
Hydrophobic surface: 473.457	Hydrophilic surface: 126.334

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.