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CHEMDIV-ZINC06809316

MMsINC code: MMs01036837

Type: Ionized
Formula: C₂₃H₃₃N₅O+2

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+]1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C23H31N5O/c29-23-22-21(19-9-4-5-10-20(19)25-22)24-17-28(23)12-6-11-26-13-15-27(16-14-26)18-7-2-1-3-8-18/h4-5,9-10,17-18,25H,1-3,6-8,11-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3704 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.551 g/mol	logS: -3.99331	SlogP: 0.7897	Reactive groups: 0

Topological Properties
Globularity: 0.0535389	Sterimol/B1: 2.81658	Sterimol/B2: 2.94953	Sterimol/B3: 4.86643
Sterimol/B4: 6.54092	Sterimol/L: 21.1852

Surface and Volume Properties
Accessible surface: 707.718	Positive charged surface: 539.347	Negative charged surface: 162.772	Volume: 409.25
Hydrophobic surface: 566.462	Hydrophilic surface: 141.256

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:

MMs01036836
CHEMDIV-ZINC06809316