MMsINC Database Search


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MMsINC code: MMs00394244

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(NCCNc1nc2c(cc1C)cccc2)CCC

InChI:

InChI=1/C16H21N3O/c1-3-6-15(20)17-9-10-18-16-12(2)11-13-7-4-5-8-14(13)19-16/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7904 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.13853	SlogP: 2.87142	Reactive groups: 0

Topological Properties
Globularity: 0.0105939	Sterimol/B1: 2.37505	Sterimol/B2: 2.51326	Sterimol/B3: 4.44853
Sterimol/B4: 6.12715	Sterimol/L: 18.7955

Surface and Volume Properties
Accessible surface: 564.215	Positive charged surface: 382.823	Negative charged surface: 175.857	Volume: 282.625
Hydrophobic surface: 466.194	Hydrophilic surface: 98.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.