MMsINC Database Search


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MMsINC code: MMs01970294

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

OCCCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C19H24N4O/c1-14-15(2)23(11-9-16-7-4-3-5-8-16)19-17(14)18(21-13-22-19)20-10-6-12-24/h3-5,7-8,13,24H,6,9-12H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2407 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.11889	SlogP: 3.35151	Reactive groups: 0

Topological Properties
Globularity: 0.0188272	Sterimol/B1: 2.5639	Sterimol/B2: 2.76943	Sterimol/B3: 2.79908
Sterimol/B4: 7.77766	Sterimol/L: 20.3743

Surface and Volume Properties
Accessible surface: 617.862	Positive charged surface: 433.071	Negative charged surface: 178.985	Volume: 335.625
Hydrophobic surface: 497.26	Hydrophilic surface: 120.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.