MMsINC Database Search


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MMsINC code: MMs02613895

Type: Neutral
Formula: C₁₉H₂₄N₆O

SMILES:

O=C(NCC)N1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1

InChI:

InChI=1/C19H24N6O/c1-2-21-19(26)25-12-7-16-15(13-25)18(24-10-3-4-11-24)23-17(22-16)14-5-8-20-9-6-14/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.355 kcal/mol

Physical Properties
Molecular Weight: 352.442 g/mol	logS: -3.05167	SlogP: 2.49277	Reactive groups: 0

Topological Properties
Globularity: 0.100792	Sterimol/B1: 2.16935	Sterimol/B2: 5.52064	Sterimol/B3: 5.60804
Sterimol/B4: 5.97748	Sterimol/L: 16.553

Surface and Volume Properties
Accessible surface: 626.028	Positive charged surface: 491.408	Negative charged surface: 129.192	Volume: 343.125
Hydrophobic surface: 515.203	Hydrophilic surface: 110.825

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.