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NCID-ZINC05329916

MMsINC code: MMs02451973

Type: Ionized
Formula: C₂₂H₃₂N₆O₂+2

SMILES:

O=C(NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C22H30N6O2/c29-21(19-5-1-7-23-17-19)25-9-3-11-27-13-15-28(16-14-27)12-4-10-26-22(30)20-6-2-8-24-18-20/h1-2,5-8,17-18H,3-4,9-16H2,(H,25,29)(H,26,30)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.001 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.538 g/mol	logS: -1.25458	SlogP: -1.8	Reactive groups: 0

Topological Properties
Globularity: 0.0325026	Sterimol/B1: 2.44616	Sterimol/B2: 3.16227	Sterimol/B3: 3.63763
Sterimol/B4: 10.2141	Sterimol/L: 21.2681

Surface and Volume Properties
Accessible surface: 763.546	Positive charged surface: 607.757	Negative charged surface: 155.789	Volume: 420.25
Hydrophobic surface: 594.412	Hydrophilic surface: 169.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02451972
NCID-ZINC05329916