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MMsINC code: MMs01058890

Type: Ionized
Formula: C₂₀H₂₅N₆O+

SMILES:

O=C(NCCN1CC[NH+](CC1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H24N6O/c1-24-11-13-25(14-12-24)10-9-22-20(27)16-4-6-17(7-5-16)26-15-23-18-3-2-8-21-19(18)26/h2-8,15H,9-14H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.604 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -3.56773	SlogP: -0.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0198886	Sterimol/B1: 2.62336	Sterimol/B2: 4.31682	Sterimol/B3: 4.65616
Sterimol/B4: 4.93462	Sterimol/L: 21.8131

Surface and Volume Properties
Accessible surface: 667.842	Positive charged surface: 510.054	Negative charged surface: 157.788	Volume: 364.5
Hydrophobic surface: 541.998	Hydrophilic surface: 125.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01058889
CHEMDIV-ZINC06900665