MMsINC Database Search


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MMsINC code: MMs00309699

Type: Neutral
Formula: C₂₀H₂₄N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H24N6O2/c1-3-9-26-16-17(23(2)20(28)22-18(16)27)21-19(26)25-12-10-24(11-13-25)14-15-7-5-4-6-8-15/h3-8H,1,9-14H2,2H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2318 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -3.63433	SlogP: 2.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0886228	Sterimol/B1: 2.30107	Sterimol/B2: 3.3678	Sterimol/B3: 4.9633
Sterimol/B4: 9.83599	Sterimol/L: 16.9115

Surface and Volume Properties
Accessible surface: 642.417	Positive charged surface: 456.664	Negative charged surface: 185.752	Volume: 368
Hydrophobic surface: 450.435	Hydrophilic surface: 191.982

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

MMs00309700
ASINEX-ZINC04135553