MMsINC Database Search


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MMsINC code: MMs00429120

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2c3c(cccc3)C(=O)N(C)C2=O)ccc1C

InChI:

InChI=1/C18H16ClN3O3/c1-11-7-8-12(9-14(11)19)20-16(23)10-22-15-6-4-3-5-13(15)17(24)21(2)18(22)25/h3-9H,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8012 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.61711	SlogP: 3.29912	Reactive groups: 0

Topological Properties
Globularity: 0.100704	Sterimol/B1: 2.46681	Sterimol/B2: 4.82224	Sterimol/B3: 5.45549
Sterimol/B4: 6.12753	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 583.714	Positive charged surface: 332.071	Negative charged surface: 251.643	Volume: 318.75
Hydrophobic surface: 477.604	Hydrophilic surface: 106.11

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.