MMsINC Database Search


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MMsINC code: MMs00265998

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=C(NCCCNCc1ccccc1)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C17H20N4O2/c22-17(15-7-8-16(13-21-23)20-12-15)19-10-4-9-18-11-14-5-2-1-3-6-14/h1-3,5-8,12-13,18,23H,4,9-11H2,(H,19,22)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.466 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -1.98373	SlogP: 2.0658	Reactive groups: 0

Topological Properties
Globularity: 0.0246388	Sterimol/B1: 3.61668	Sterimol/B2: 3.62666	Sterimol/B3: 3.6701
Sterimol/B4: 6.45607	Sterimol/L: 20.5699

Surface and Volume Properties
Accessible surface: 625.848	Positive charged surface: 415.554	Negative charged surface: 210.294	Volume: 309.5
Hydrophobic surface: 442.205	Hydrophilic surface: 183.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00265999
ASINEX-ZINC02231548