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MMsINC code: MMs01683446

Type: Neutral
Formula: C₁₇H₂₀ClN₅O₂

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ncccn2)c(OC)cc1

InChI:

InChI=1/C17H20ClN5O2/c1-25-15-4-3-13(18)11-14(15)21-16(24)12-22-7-9-23(10-8-22)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.972 kcal/mol

Physical Properties
Molecular Weight: 361.833 g/mol	logS: -3.64472	SlogP: 1.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0507247	Sterimol/B1: 2.73246	Sterimol/B2: 2.79363	Sterimol/B3: 4.72079
Sterimol/B4: 7.53567	Sterimol/L: 18.6072

Surface and Volume Properties
Accessible surface: 615.149	Positive charged surface: 457.005	Negative charged surface: 158.145	Volume: 329.25
Hydrophobic surface: 542.542	Hydrophilic surface: 72.607

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

MMs01683447
ENAMINE-ZINC06602291