MMsINC Database Search


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MMsINC code: MMs00915763

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)CCCN2C(=O)c3c(nccc3)C2=O)c(cc1)C

InChI:

InChI=1/C18H16ClN3O3/c1-11-6-7-12(19)10-14(11)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.08 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -3.80439	SlogP: 3.05832	Reactive groups: 0

Topological Properties
Globularity: 0.0418723	Sterimol/B1: 2.2111	Sterimol/B2: 3.52014	Sterimol/B3: 4.64515
Sterimol/B4: 7.92827	Sterimol/L: 18.302

Surface and Volume Properties
Accessible surface: 608.029	Positive charged surface: 336.869	Negative charged surface: 271.16	Volume: 321.5
Hydrophobic surface: 472.703	Hydrophilic surface: 135.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.