MMsINC Database Search


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MMsINC code: MMs00270459

Type: Neutral
Formula: C₂₀H₂₆N₆O

SMILES:

O1CCN(CC1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H26N6O/c1-15-4-5-18(16(2)12-15)26-20-17(13-24-26)19(22-14-23-20)21-6-3-7-25-8-10-27-11-9-25/h4-5,12-14H,3,6-11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.424 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -4.18608	SlogP: 2.56654	Reactive groups: 0

Topological Properties
Globularity: 0.0172019	Sterimol/B1: 3.08436	Sterimol/B2: 3.11063	Sterimol/B3: 4.40202
Sterimol/B4: 5.00134	Sterimol/L: 21.9297

Surface and Volume Properties
Accessible surface: 667.144	Positive charged surface: 522.492	Negative charged surface: 140.299	Volume: 366.625
Hydrophobic surface: 573.973	Hydrophilic surface: 93.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00270460
ASINEX-ZINC02374480