MMsINC Database Search


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MMsINC code: MMs00565599

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1c2cc(NCc3ccncc3)ccc2n(C)c1CN1CCCCC1

InChI:

InChI=1/C20H25N5/c1-24-19-6-5-17(22-14-16-7-9-21-10-8-16)13-18(19)23-20(24)15-25-11-3-2-4-12-25/h5-10,13,22H,2-4,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4737 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -2.46223	SlogP: 4.4583	Reactive groups: 0

Topological Properties
Globularity: 0.0450303	Sterimol/B1: 2.31822	Sterimol/B2: 2.63717	Sterimol/B3: 4.4167
Sterimol/B4: 7.64684	Sterimol/L: 19.214

Surface and Volume Properties
Accessible surface: 633.438	Positive charged surface: 496.78	Negative charged surface: 136.657	Volume: 344.625
Hydrophobic surface: 574.442	Hydrophilic surface: 58.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00565601
CHEMBLOCK-ZINC04625758