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MMsINC code: MMs00400114

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,15-16,20H,6-11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.164 kcal/mol

Physical Properties
Molecular Weight: 363.845 g/mol	logS: -2.54836	SlogP: 0.9983	Reactive groups: 0

Topological Properties
Globularity: 0.129365	Sterimol/B1: 2.16004	Sterimol/B2: 2.45969	Sterimol/B3: 5.69078
Sterimol/B4: 9.99651	Sterimol/L: 14.4893

Surface and Volume Properties
Accessible surface: 607.744	Positive charged surface: 370.893	Negative charged surface: 236.851	Volume: 335.75
Hydrophobic surface: 471.668	Hydrophilic surface: 136.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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