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CHEMDIV-ZINC06799754

MMsINC code: MMs01028238

Type: Ionized
Formula: C₁₈H₂₈N₅O₂+

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NCC[NH+](C)C1CCCCC1)C

InChI:

InChI=1/C18H27N5O2/c1-14(23-18(25)16-9-6-11-22(16)13-20-23)17(24)19-10-12-21(2)15-7-4-3-5-8-15/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,19,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -2.39871	SlogP: 0.0874	Reactive groups: 0

Topological Properties
Globularity: 0.0641403	Sterimol/B1: 1.969	Sterimol/B2: 2.45016	Sterimol/B3: 5.12841
Sterimol/B4: 7.75007	Sterimol/L: 17.8397

Surface and Volume Properties
Accessible surface: 628.711	Positive charged surface: 473.331	Negative charged surface: 155.38	Volume: 348.625
Hydrophobic surface: 475.265	Hydrophilic surface: 153.446

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

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:

MMs01028237
CHEMDIV-ZINC06799754