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MMsINC code: MMs00990315

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₅O₂

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1NCCCC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H21Cl2N5O2/c1-4-5-8-21-17-22-15-14(16(26)24(3)18(27)23(15)2)25(17)10-11-6-7-12(19)9-13(11)20/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10466 kcal/mol

Physical Properties
Molecular Weight: 410.305 g/mol	logS: -5.36721	SlogP: 4.3584	Reactive groups: 0

Topological Properties
Globularity: 0.0781858	Sterimol/B1: 3.7799	Sterimol/B2: 4.54167	Sterimol/B3: 5.67929
Sterimol/B4: 8.35248	Sterimol/L: 16.338

Surface and Volume Properties
Accessible surface: 643.671	Positive charged surface: 424.143	Negative charged surface: 219.529	Volume: 363.375
Hydrophobic surface: 522.195	Hydrophilic surface: 121.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.