MMsINC Database Search


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MMsINC code: MMs01008237

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NCCCCCc1nc2c(n1CCC)cccc2)C

InChI:

InChI=1/C17H25N3O/c1-3-13-20-16-10-7-6-9-15(16)19-17(20)11-5-4-8-12-18-14(2)21/h6-7,9-10H,3-5,8,11-13H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1975 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.87966	SlogP: 3.56157	Reactive groups: 0

Topological Properties
Globularity: 0.0603429	Sterimol/B1: 2.03843	Sterimol/B2: 3.20213	Sterimol/B3: 3.77798
Sterimol/B4: 8.69539	Sterimol/L: 18.6122

Surface and Volume Properties
Accessible surface: 595.125	Positive charged surface: 411.824	Negative charged surface: 183.301	Volume: 309.25
Hydrophobic surface: 490.421	Hydrophilic surface: 104.704

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.