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MMsINC code: MMs02275257

Type: Ionized
Formula: C₂₁H₂₅N₆O+

SMILES:

Oc1ccc(Nc2c3c4nn(nc4ccc3ncc2)C)cc1C[NH+](CC)CC

InChI:

InChI=1/C21H24N6O/c1-4-27(5-2)13-14-12-15(6-9-19(14)28)23-17-10-11-22-16-7-8-18-21(20(16)17)25-26(3)24-18/h6-12,28H,4-5,13H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.394 kcal/mol

Physical Properties
Molecular Weight: 377.472 g/mol	logS: -3.39906	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.187107	Sterimol/B1: 3.28033	Sterimol/B2: 5.41809	Sterimol/B3: 6.50818
Sterimol/B4: 6.72806	Sterimol/L: 16.7582

Surface and Volume Properties
Accessible surface: 665.321	Positive charged surface: 482.957	Negative charged surface: 176.725	Volume: 375.625
Hydrophobic surface: 503.365	Hydrophilic surface: 161.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02275256
NCID-ZINC01629887