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NCID-ZINC06041264

MMsINC code: MMs02519474

Type: Ionized
Formula: C₂₃H₂₉ClN₉O+

SMILES:

Clc1nc2c(nc1NCc1ccccc1)nc(nc2N1CCCC1)N1CC[NH+](CC1)CC(=O)N

InChI:

InChI=1/C23H28ClN9O/c24-19-21(26-14-16-6-2-1-3-7-16)28-20-18(27-19)22(32-8-4-5-9-32)30-23(29-20)33-12-10-31(11-13-33)15-17(25)34/h1-3,6-7H,4-5,8-15H2,(H2,25,34)(H,26,28,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.54 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 483 g/mol	logS: -5.36627	SlogP: 0.7421	Reactive groups: 0

Topological Properties
Globularity: 0.0555299	Sterimol/B1: 3.64223	Sterimol/B2: 3.80891	Sterimol/B3: 4.2643
Sterimol/B4: 10.2584	Sterimol/L: 20.9819

Surface and Volume Properties
Accessible surface: 789.339	Positive charged surface: 574.361	Negative charged surface: 214.979	Volume: 452.25
Hydrophobic surface: 558.038	Hydrophilic surface: 231.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Parent related molecule:

MMs02519473
NCID-ZINC06041264