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PUBCHEM-ZINC05967641

MMsINC code: MMs03467333

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

O(CC)c1cc2c3ncnc(N4CC[NH+](CC4)C\C=C/c4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C25H27N5O/c1-2-31-20-10-11-22-21(17-20)23-24(28-22)25(27-18-26-23)30-15-13-29(14-16-30)12-6-9-19-7-4-3-5-8-19/h3-11,17-18,28H,2,12-16H2,1H3/p+1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1353 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -5.30544	SlogP: 2.9281	Reactive groups: 0

Topological Properties
Globularity: 0.0410858	Sterimol/B1: 3.71285	Sterimol/B2: 3.86302	Sterimol/B3: 4.82753
Sterimol/B4: 8.52631	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 736.314	Positive charged surface: 529.602	Negative charged surface: 201.062	Volume: 421
Hydrophobic surface: 593.66	Hydrophilic surface: 142.654

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

MMs03467332
PUBCHEM-ZINC05967641