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MMsINC code: MMs02073364

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₆O₂+

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1N1CC[NH2+]CC1)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H18Cl2N6O2/c1-23-14-13(15(26)22-17(23)27)25(9-10-2-3-11(18)12(19)8-10)16(21-14)24-6-4-20-5-7-24/h2-3,8,20H,4-7,9H2,1H3,(H,22,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3176 kcal/mol

Physical Properties
Molecular Weight: 410.285 g/mol	logS: -4.45134	SlogP: 1.1876	Reactive groups: 0

Topological Properties
Globularity: 0.231518	Sterimol/B1: 2.28486	Sterimol/B2: 3.95324	Sterimol/B3: 5.0751
Sterimol/B4: 11.1595	Sterimol/L: 13.654

Surface and Volume Properties
Accessible surface: 602.949	Positive charged surface: 384.102	Negative charged surface: 218.846	Volume: 352.25
Hydrophobic surface: 402.819	Hydrophilic surface: 200.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02073363
IFLAB-ZINC05147948