MMsINC Database Search


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MMsINC code: MMs01185042

Type: Neutral
Formula: C₁₉H₂₈N₄O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)NCC

InChI:

InChI=1/C19H28N4O/c1-6-20-19(24)22(7-2)13-18-21-8-9-23(18)12-17-15(4)10-14(3)11-16(17)5/h8-11H,6-7,12-13H2,1-5H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3155 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -3.44037	SlogP: 3.94086	Reactive groups: 0

Topological Properties
Globularity: 0.112532	Sterimol/B1: 2.47278	Sterimol/B2: 4.2337	Sterimol/B3: 4.69938
Sterimol/B4: 8.24756	Sterimol/L: 15.6905

Surface and Volume Properties
Accessible surface: 613.819	Positive charged surface: 444.279	Negative charged surface: 169.54	Volume: 348.25
Hydrophobic surface: 519.003	Hydrophilic surface: 94.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.