MMsINC Database Search


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MMsINC code: MMs01813713

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2N1CCN(CC1)c1ccccc1)C)C)C

InChI:

InChI=1/C22H24N6/c1-15-13-16(2)23-21-20(15)22-24-17(3)14-19(28(22)25-21)27-11-9-26(10-12-27)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.728 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -5.64675	SlogP: 3.77474	Reactive groups: 0

Topological Properties
Globularity: 0.0535554	Sterimol/B1: 3.70875	Sterimol/B2: 4.196	Sterimol/B3: 4.75488
Sterimol/B4: 7.17767	Sterimol/L: 18.8358

Surface and Volume Properties
Accessible surface: 660.162	Positive charged surface: 438.994	Negative charged surface: 215.542	Volume: 369.125
Hydrophobic surface: 585.793	Hydrophilic surface: 74.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.