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PUBCHEM-ZINC05115440

MMsINC code: MMs03203418

Type: Ionized
Formula: C₁₇H₂₄N₅O+

SMILES:

O=C(NC1CC2[NH+](C(C1)CN(C2)C)C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)/p+1/t11-,12+,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3698 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -2.43926	SlogP: -0.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0722023	Sterimol/B1: 2.34267	Sterimol/B2: 2.86969	Sterimol/B3: 4.93955
Sterimol/B4: 6.80064	Sterimol/L: 16.5024

Surface and Volume Properties
Accessible surface: 563.658	Positive charged surface: 436.099	Negative charged surface: 122.98	Volume: 312
Hydrophobic surface: 435.511	Hydrophilic surface: 128.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03203417
PUBCHEM-ZINC05115440