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MMsINC code: MMs01205573

Type: Neutral
Formula: C₁₉H₂₇ClN₄O₃

SMILES:

Clc1cc2nc(nc(N(CCC(=O)NCCOC)CCOC)c2cc1)CC

InChI:

InChI=1/C19H27ClN4O3/c1-4-17-22-16-13-14(20)5-6-15(16)19(23-17)24(10-12-27-3)9-7-18(25)21-8-11-26-2/h5-6,13H,4,7-12H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.185 kcal/mol

Physical Properties
Molecular Weight: 394.903 g/mol	logS: -3.64121	SlogP: 2.45107	Reactive groups: 0

Topological Properties
Globularity: 0.105218	Sterimol/B1: 2.50825	Sterimol/B2: 3.4572	Sterimol/B3: 5.72671
Sterimol/B4: 9.75253	Sterimol/L: 18.6706

Surface and Volume Properties
Accessible surface: 682.398	Positive charged surface: 495.108	Negative charged surface: 184.034	Volume: 377.5
Hydrophobic surface: 576.851	Hydrophilic surface: 105.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.