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PUBCHEM-ZINC01447577

MMsINC code: MMs02806576

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.109 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.70557	SlogP: 2.72292	Reactive groups: 0

Topological Properties
Globularity: 0.026343	Sterimol/B1: 3.26156	Sterimol/B2: 3.58711	Sterimol/B3: 3.80099
Sterimol/B4: 8.86323	Sterimol/L: 20.886

Surface and Volume Properties
Accessible surface: 739.191	Positive charged surface: 528.182	Negative charged surface: 206.101	Volume: 422.875
Hydrophobic surface: 633.803	Hydrophilic surface: 105.388

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:

MMs02806575
PUBCHEM-ZINC01447577