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PUBCHEM-ZINC05833588

MMsINC code: MMs03406787

Type: Ionized
Formula: C₂₃H₂₁N₆O₂-

SMILES:

O=C([O-])c1cccnc1N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)CCC

InChI:

InChI=1/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.461 g/mol	logS: -5.95476	SlogP: 2.9752	Reactive groups: 0

Topological Properties
Globularity: 0.118544	Sterimol/B1: 2.04105	Sterimol/B2: 2.51862	Sterimol/B3: 6.28555
Sterimol/B4: 8.79529	Sterimol/L: 16.9642

Surface and Volume Properties
Accessible surface: 680.058	Positive charged surface: 372.35	Negative charged surface: 271.994	Volume: 394.125
Hydrophobic surface: 520.833	Hydrophilic surface: 159.225

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
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:

MMs03406786
PUBCHEM-ZINC05833588