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MMsINC code: MMs00900282

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

OCC[NH+]1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H27N5O/c1-19-6-5-9-21(16-19)30-17-22(20-7-3-2-4-8-20)23-24(26-18-27-25(23)30)29-12-10-28(11-13-29)14-15-31/h2-9,16-18,31H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.436 kcal/mol

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.49134	SlogP: 2.09312	Reactive groups: 0

Topological Properties
Globularity: 0.0464077	Sterimol/B1: 3.66196	Sterimol/B2: 3.73422	Sterimol/B3: 4.71148
Sterimol/B4: 7.55117	Sterimol/L: 19.2314

Surface and Volume Properties
Accessible surface: 685.81	Positive charged surface: 499.931	Negative charged surface: 183.272	Volume: 422.125
Hydrophobic surface: 559.43	Hydrophilic surface: 126.38

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

search links for this molecule:

Parent related molecule:

MMs00900281
CHEMDIV-ZINC02974850