MMsINC Database Search


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MMsINC code: MMs01499551

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄

SMILES:

Clc1ccc(cc1)CNC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O

InChI:

InChI=1/C17H18ClN3O4/c18-12-7-5-11(6-8-12)9-19-14(22)10-20-15(23)16(24)21(17(20)25)13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.164 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -3.94649	SlogP: 1.956	Reactive groups: 0

Topological Properties
Globularity: 0.0435301	Sterimol/B1: 2.9406	Sterimol/B2: 3.59289	Sterimol/B3: 3.99847
Sterimol/B4: 4.86188	Sterimol/L: 19.9692

Surface and Volume Properties
Accessible surface: 607.724	Positive charged surface: 336.459	Negative charged surface: 271.265	Volume: 320.5
Hydrophobic surface: 452.54	Hydrophilic surface: 155.184

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.