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CHEMBRIDGE-ZINC02714269

MMsINC code: MMs00713900

Type: Ionized
Formula: C₂₆H₃₀N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C26H29N5O/c1-20-7-5-10-22(17-20)31-18-23(21-8-3-2-4-9-21)24-25(28-19-29-26(24)31)27-11-6-12-30-13-15-32-16-14-30/h2-5,7-10,17-19H,6,11-16H2,1H3,(H,27,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.607 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.56 g/mol	logS: -6.90734	SlogP: 3.11302	Reactive groups: 0

Topological Properties
Globularity: 0.0283622	Sterimol/B1: 3.00185	Sterimol/B2: 4.19531	Sterimol/B3: 5.38569
Sterimol/B4: 7.0428	Sterimol/L: 21.6043

Surface and Volume Properties
Accessible surface: 758.481	Positive charged surface: 556.562	Negative charged surface: 198.02	Volume: 438.5
Hydrophobic surface: 653.218	Hydrophilic surface: 105.263

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:

MMs00713899
CHEMBRIDGE-ZINC02714269