MMsINC Database Search


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MMsINC code: MMs01854233

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CCCC)C(C)C

InChI:

InChI=1/C19H24N4O/c1-5-6-9-23-18-15(17(22-23)21-19(24)12(2)3)11-14-8-7-13(4)10-16(14)20-18/h7-8,10-12H,5-6,9H2,1-4H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0888 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -5.82958	SlogP: 4.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0411216	Sterimol/B1: 2.0922	Sterimol/B2: 2.48011	Sterimol/B3: 4.13099
Sterimol/B4: 11.657	Sterimol/L: 16.7929

Surface and Volume Properties
Accessible surface: 627.147	Positive charged surface: 427.2	Negative charged surface: 190.111	Volume: 333.75
Hydrophobic surface: 501.337	Hydrophilic surface: 125.81

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.