MMsINC Database Search


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MMsINC code: MMs00883477

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCCCC)cccc2)CC

InChI:

InChI=1/C18H27N3O/c1-3-5-8-14-21-16-11-7-6-10-15(16)20-17(21)12-9-13-19-18(22)4-2/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2932 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -3.70833	SlogP: 3.95167	Reactive groups: 0

Topological Properties
Globularity: 0.0730882	Sterimol/B1: 2.03819	Sterimol/B2: 3.11774	Sterimol/B3: 3.79818
Sterimol/B4: 10.7303	Sterimol/L: 17.3249

Surface and Volume Properties
Accessible surface: 623.248	Positive charged surface: 442.772	Negative charged surface: 180.476	Volume: 325.25
Hydrophobic surface: 504.159	Hydrophilic surface: 119.089

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.