MMsINC Database Search


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MMsINC code: MMs01929030

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

O(C)c1ccc(-n2c3ncnc(NCCCn4ccnc4)c3c(C)c2C)cc1

InChI:

InChI=1/C21H24N6O/c1-15-16(2)27(17-5-7-18(28-3)8-6-17)21-19(15)20(24-13-25-21)23-9-4-11-26-12-10-22-14-26/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9695 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -4.65887	SlogP: 4.01104	Reactive groups: 0

Topological Properties
Globularity: 0.0325084	Sterimol/B1: 2.59848	Sterimol/B2: 3.18699	Sterimol/B3: 4.03657
Sterimol/B4: 7.75858	Sterimol/L: 22.1177

Surface and Volume Properties
Accessible surface: 681.757	Positive charged surface: 515.499	Negative charged surface: 160.452	Volume: 375.625
Hydrophobic surface: 568.029	Hydrophilic surface: 113.728

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: no related molecules available.