MMsINC Database Search


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MMsINC code: MMs01953840

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCCC)CCC

InChI:

InChI=1/C19H24N4O/c1-4-6-10-23-19-15(18(22-23)21-17(24)7-5-2)12-14-11-13(3)8-9-16(14)20-19/h8-9,11-12H,4-7,10H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5898 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -6.14303	SlogP: 4.69802	Reactive groups: 0

Topological Properties
Globularity: 0.0378657	Sterimol/B1: 2.08579	Sterimol/B2: 2.52944	Sterimol/B3: 4.30052
Sterimol/B4: 12.3493	Sterimol/L: 17.363

Surface and Volume Properties
Accessible surface: 639.583	Positive charged surface: 446.283	Negative charged surface: 183.124	Volume: 331.25
Hydrophobic surface: 520.691	Hydrophilic surface: 118.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.