MMsINC Database Search


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MMsINC code: MMs01930558

Type: Tautomer
Formula: C₂₀H₂₂N₆

SMILES:

n12ncc(c1N=C(C)C(C)=C2NCCCn1ccnc1)-c1ccccc1

InChI:

InChI=1/C20H22N6/c1-15-16(2)24-20-18(17-7-4-3-5-8-17)13-23-26(20)19(15)22-9-6-11-25-12-10-21-14-25/h3-5,7-8,10,12-14,22H,6,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.631 kcal/mol

Physical Properties
Molecular Weight: 346.438 g/mol	logS: -3.96997	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0382614	Sterimol/B1: 2.39669	Sterimol/B2: 3.4042	Sterimol/B3: 3.80802
Sterimol/B4: 8.69398	Sterimol/L: 19.4226

Surface and Volume Properties
Accessible surface: 642.589	Positive charged surface: 456.739	Negative charged surface: 185.85	Volume: 350.875
Hydrophobic surface: 581.567	Hydrophilic surface: 61.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01930557
IBS-ZINC05207558