MMsINC Database Search


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MMsINC code: MMs00439157

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

OCCCc1[nH]c2c(n1)cc(cc2)-c1cc2nc([nH]c2cc1)CCCO

InChI:

InChI=1/C20H22N4O2/c25-9-1-3-19-21-15-7-5-13(11-17(15)23-19)14-6-8-16-18(12-14)24-20(22-16)4-2-10-26/h5-8,11-12,25-26H,1-4,9-10H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4253 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.38282	SlogP: 2.95594	Reactive groups: 0

Topological Properties
Globularity: 0.0203048	Sterimol/B1: 2.41253	Sterimol/B2: 3.15176	Sterimol/B3: 4.07028
Sterimol/B4: 6.56348	Sterimol/L: 22.5693

Surface and Volume Properties
Accessible surface: 665.333	Positive charged surface: 463.951	Negative charged surface: 190.311	Volume: 342
Hydrophobic surface: 470.651	Hydrophilic surface: 194.682

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: no related molecules available.