MMsINC Database Search


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MMsINC code: MMs00265787

Type: Neutral
Formula: C₂₀H₂₆N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CC)C

InChI:

InChI=1/C20H26N6O2/c1-4-24-9-11-25(12-10-24)19-21-17-16(18(27)22-20(28)23(17)3)26(19)13-15-8-6-5-7-14(15)2/h5-8H,4,9-13H2,1-3H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4584 kcal/mol

Physical Properties
Molecular Weight: 382.468 g/mol	logS: -3.93923	SlogP: 1.94772	Reactive groups: 0

Topological Properties
Globularity: 0.115252	Sterimol/B1: 3.46442	Sterimol/B2: 4.01488	Sterimol/B3: 4.69948
Sterimol/B4: 8.07112	Sterimol/L: 15.602

Surface and Volume Properties
Accessible surface: 608.84	Positive charged surface: 454.245	Negative charged surface: 154.595	Volume: 367.75
Hydrophobic surface: 447.224	Hydrophilic surface: 161.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00265788
ASINEX-ZINC02225531