MMsINC Database Search


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MMsINC code: MMs03054176

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)Cc1nc(nc2NCCCCc12)N

InChI:

InChI=1/C16H20N4O/c1-21-12-7-5-11(6-8-12)10-14-13-4-2-3-9-18-15(13)20-16(17)19-14/h5-8H,2-4,9-10H2,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2819 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.31172	SlogP: 2.40634	Reactive groups: 0

Topological Properties
Globularity: 0.145993	Sterimol/B1: 2.79471	Sterimol/B2: 3.93859	Sterimol/B3: 5.31118
Sterimol/B4: 6.83675	Sterimol/L: 14.0382

Surface and Volume Properties
Accessible surface: 525.282	Positive charged surface: 407.056	Negative charged surface: 118.226	Volume: 281.75
Hydrophobic surface: 371.448	Hydrophilic surface: 153.834

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.