MMsINC Database Search


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MMsINC code: MMs00512753

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)ccc1Cl

InChI:

InChI=1/C18H14Cl2N2O3/c19-14-8-7-11(10-15(14)20)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5625 kcal/mol

Physical Properties
Molecular Weight: 377.227 g/mol	logS: -5.48343	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0524695	Sterimol/B1: 3.0979	Sterimol/B2: 3.5293	Sterimol/B3: 5.13676
Sterimol/B4: 5.14676	Sterimol/L: 19.2368

Surface and Volume Properties
Accessible surface: 617.814	Positive charged surface: 292.464	Negative charged surface: 325.351	Volume: 323.5
Hydrophobic surface: 499.322	Hydrophilic surface: 118.492

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.