MMsINC Database Search


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MMsINC code: MMs00332708

Type: Neutral
Formula: C₂₀H₂₅N₇O

SMILES:

O1CCN(CC1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C1CC1

InChI:

InChI=1/C20H25N7O/c1-2-4-15(5-3-1)14-27-20-17(24-25-27)19(22-18(23-20)16-6-7-16)21-8-9-26-10-12-28-13-11-26/h1-5,16H,6-14H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.065 kcal/mol

Physical Properties
Molecular Weight: 379.468 g/mol	logS: -3.07681	SlogP: 2.1575	Reactive groups: 0

Topological Properties
Globularity: 0.0623669	Sterimol/B1: 2.40806	Sterimol/B2: 3.546	Sterimol/B3: 5.83188
Sterimol/B4: 6.98849	Sterimol/L: 18.4514

Surface and Volume Properties
Accessible surface: 682.441	Positive charged surface: 483.435	Negative charged surface: 199.006	Volume: 370
Hydrophobic surface: 523.316	Hydrophilic surface: 159.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00332709
ASINEX-ZINC04399477