MMsINC Database Search


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MMsINC code: MMs00704573

Type: Tautomer
Formula: C₂₀H₂₇N₅+2

SMILES:

[nH+]1c2c(n(CC[NH+]3CCCCC3)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C20H25N5/c1-4-12-24(13-5-1)14-15-25-19-7-3-2-6-18(19)23-20(25)22-16-17-8-10-21-11-9-17/h2-3,6-11H,1,4-5,12-16H2,(H,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8534 kcal/mol

Physical Properties
Molecular Weight: 337.471 g/mol	logS: -3.20981	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.105497	Sterimol/B1: 2.63644	Sterimol/B2: 3.50964	Sterimol/B3: 3.57987
Sterimol/B4: 12.4557	Sterimol/L: 14.1159

Surface and Volume Properties
Accessible surface: 632.457	Positive charged surface: 492.644	Negative charged surface: 139.813	Volume: 354.625
Hydrophobic surface: 542.009	Hydrophilic surface: 90.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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:

MMs00704572
CHEMBRIDGE-ZINC02214334