MMsINC Database Search


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MMsINC code: MMs00916191

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC)cc1

InChI:

InChI=1/C18H18ClN3O3/c1-2-11-20-16(23)18(25)14-5-3-4-6-15(14)21-17(24)22(18)13-9-7-12(19)8-10-13/h3-10,25H,2,11H2,1H3,(H,20,23)(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1676 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.55772	SlogP: 3.3749	Reactive groups: 0

Topological Properties
Globularity: 0.209934	Sterimol/B1: 2.09756	Sterimol/B2: 3.98281	Sterimol/B3: 4.14423
Sterimol/B4: 9.53887	Sterimol/L: 15.3536

Surface and Volume Properties
Accessible surface: 579.025	Positive charged surface: 310.812	Negative charged surface: 268.213	Volume: 325
Hydrophobic surface: 449.29	Hydrophilic surface: 129.735

Pharmacophoric Properties
Hydrogen bond donors: 3	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.