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CHEMDIV-ZINC06939659

MMsINC code: MMs01065746

Type: Ionized
Formula: C₂₃H₃₂N₆O+2

SMILES:

O=C(NCCC[NH+]1CC[NH+](CC1)CC)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C23H30N6O/c1-2-26-15-17-27(18-16-26)12-8-11-24-22(30)21-19-25-29(20-9-4-3-5-10-20)23(21)28-13-6-7-14-28/h3-7,9-10,13-14,19H,2,8,11-12,15-18H2,1H3,(H,24,30)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.087 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.55 g/mol	logS: -2.58209	SlogP: -0.4138	Reactive groups: 0

Topological Properties
Globularity: 0.057718	Sterimol/B1: 2.49432	Sterimol/B2: 3.31214	Sterimol/B3: 6.40931
Sterimol/B4: 7.4605	Sterimol/L: 22.2682

Surface and Volume Properties
Accessible surface: 743.716	Positive charged surface: 537.254	Negative charged surface: 206.462	Volume: 424.75
Hydrophobic surface: 600.077	Hydrophilic surface: 143.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01065745
CHEMDIV-ZINC06939659