MMsINC Database Search


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MMsINC code: MMs00403405

Type: Neutral
Formula: C₂₀H₃₀N₆O

SMILES:

O=C(NC1CCN(CC1)Cc1nnnn1C(CC)(C)C)c1ccccc1C

InChI:

InChI=1/C20H30N6O/c1-5-20(3,4)26-18(22-23-24-26)14-25-12-10-16(11-13-25)21-19(27)17-9-7-6-8-15(17)2/h6-9,16H,5,10-14H2,1-4H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2583 kcal/mol

Physical Properties
Molecular Weight: 370.501 g/mol	logS: -3.08291	SlogP: 3.09892	Reactive groups: 0

Topological Properties
Globularity: 0.063543	Sterimol/B1: 2.86416	Sterimol/B2: 3.66212	Sterimol/B3: 4.70802
Sterimol/B4: 6.7722	Sterimol/L: 18.1946

Surface and Volume Properties
Accessible surface: 642.252	Positive charged surface: 407.983	Negative charged surface: 201.519	Volume: 372.375
Hydrophobic surface: 535.117	Hydrophilic surface: 107.135

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

MMs00403406
ASINEX-ZINC04910225