MMsINC Database Search


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MMsINC code: MMs01211049

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cc2N(C(C(=O)NCc3occc3)C)C(=O)N(CC)C(=O)c2cc1

InChI:

InChI=1/C18H18ClN3O4/c1-3-21-17(24)14-7-6-12(19)9-15(14)22(18(21)25)11(2)16(23)20-10-13-5-4-8-26-13/h4-9,11H,3,10H2,1-2H3,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5643 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.80667	SlogP: 3.3064	Reactive groups: 0

Topological Properties
Globularity: 0.0825279	Sterimol/B1: 2.54037	Sterimol/B2: 2.60224	Sterimol/B3: 5.35348
Sterimol/B4: 10.7645	Sterimol/L: 16.0371

Surface and Volume Properties
Accessible surface: 610.623	Positive charged surface: 321.359	Negative charged surface: 289.265	Volume: 329.25
Hydrophobic surface: 478.417	Hydrophilic surface: 132.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.