MMsINC Database Search


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MMsINC code: MMs00333834

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C19H22N4O/c1-14-11-17-16(18(24)12-14)13-20-19(21-17)23-9-7-22(8-10-23)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.095 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.92809	SlogP: 2.56817	Reactive groups: 0

Topological Properties
Globularity: 0.028332	Sterimol/B1: 2.49217	Sterimol/B2: 2.83293	Sterimol/B3: 3.25398
Sterimol/B4: 6.54257	Sterimol/L: 18.5514

Surface and Volume Properties
Accessible surface: 577.855	Positive charged surface: 420.05	Negative charged surface: 157.805	Volume: 317.625
Hydrophobic surface: 474.414	Hydrophilic surface: 103.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.