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MMsINC code: MMs02049485

Type: Neutral
Formula: C₁₉H₂₇ClN₄O₂

SMILES:

Clc1ccc(N2CC(NC(=O)NCCCN3CCCCC3)CC2=O)cc1

InChI:

InChI=1/C19H27ClN4O2/c20-15-5-7-17(8-6-15)24-14-16(13-18(24)25)22-19(26)21-9-4-12-23-10-2-1-3-11-23/h5-8,16H,1-4,9-14H2,(H2,21,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8756 kcal/mol

Physical Properties
Molecular Weight: 378.904 g/mol	logS: -3.11363	SlogP: 2.6205	Reactive groups: 1

Topological Properties
Globularity: 0.0399784	Sterimol/B1: 2.53988	Sterimol/B2: 4.7844	Sterimol/B3: 5.09698
Sterimol/B4: 5.62057	Sterimol/L: 20.9899

Surface and Volume Properties
Accessible surface: 677.177	Positive charged surface: 462.012	Negative charged surface: 215.164	Volume: 363.125
Hydrophobic surface: 578.947	Hydrophilic surface: 98.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02049486
IFLAB-ZINC04374403