MMsINC Database Search


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MMsINC code: MMs03409740

Type: Neutral
Formula: C₁₈H₂₅N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(CC)CC)CCC

InChI:

InChI=1/C18H25N5/c1-4-7-12-10-13-15(23(12)11(5-2)6-3)9-8-14-16(13)17(19)22-18(20)21-14/h8-11H,4-7H2,1-3H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6106 kcal/mol

Physical Properties
Molecular Weight: 311.433 g/mol	logS: -4.76143	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.128685	Sterimol/B1: 2.27634	Sterimol/B2: 3.32079	Sterimol/B3: 5.34905
Sterimol/B4: 8.23986	Sterimol/L: 14.7205

Surface and Volume Properties
Accessible surface: 564.043	Positive charged surface: 392.805	Negative charged surface: 161.613	Volume: 319.875
Hydrophobic surface: 324.86	Hydrophilic surface: 239.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.