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MMsINC code: MMs03466338

Type: Ionized
Formula: C₁₇H₂₉ClN₆O₂+2

SMILES:

Cl\C(=C/C[n+]1c2c([nH]c1NCC[NH+](CC)CC)N(C)C(=O)N(C)C2=O)\C

InChI:

InChI=1/C17H27ClN6O2/c1-6-23(7-2)11-9-19-16-20-14-13(24(16)10-8-12(3)18)15(25)22(5)17(26)21(14)4/h8H,6-7,9-11H2,1-5H3,(H,19,20,25)/p+2/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.04724 kcal/mol

Physical Properties
Molecular Weight: 384.912 g/mol	logS: -2.93407	SlogP: 0.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0826869	Sterimol/B1: 2.04581	Sterimol/B2: 5.67704	Sterimol/B3: 5.84335
Sterimol/B4: 7.43583	Sterimol/L: 16.1702

Surface and Volume Properties
Accessible surface: 683.174	Positive charged surface: 520.33	Negative charged surface: 162.844	Volume: 377.25
Hydrophobic surface: 513.534	Hydrophilic surface: 169.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 5
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:

MMs03466337
PUBCHEM-ZINC05966538