MMsINC Database Search


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MMsINC code: MMs02613959

Type: Neutral
Formula: C₂₁H₂₈N₆O

SMILES:

O=C(NCC)N1Cc2c(nc(nc2N2CCCCCC2)-c2cccnc2)CC1

InChI:

InChI=1/C21H28N6O/c1-2-23-21(28)27-13-9-18-17(15-27)20(26-11-5-3-4-6-12-26)25-19(24-18)16-8-7-10-22-14-16/h7-8,10,14H,2-6,9,11-13,15H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7797 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -3.45521	SlogP: 3.27297	Reactive groups: 0

Topological Properties
Globularity: 0.134106	Sterimol/B1: 2.20227	Sterimol/B2: 4.75462	Sterimol/B3: 5.9333
Sterimol/B4: 7.31694	Sterimol/L: 17.2661

Surface and Volume Properties
Accessible surface: 647.664	Positive charged surface: 498.615	Negative charged surface: 143.333	Volume: 376.875
Hydrophobic surface: 551.026	Hydrophilic surface: 96.638

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.