MMsINC Database Search


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MMsINC code: MMs01015822

Type: Neutral
Formula: C₁₇H₂₅N₃O

SMILES:

O=C(NCCc1nc2c(n1CC(C)C)cccc2)C(C)C

InChI:

InChI=1/C17H25N3O/c1-12(2)11-20-15-8-6-5-7-14(15)19-16(20)9-10-18-17(21)13(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8541 kcal/mol

Physical Properties
Molecular Weight: 287.407 g/mol	logS: -2.87966	SlogP: 3.27337	Reactive groups: 0

Topological Properties
Globularity: 0.0624624	Sterimol/B1: 3.05051	Sterimol/B2: 3.48634	Sterimol/B3: 3.92188
Sterimol/B4: 7.63566	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 571.222	Positive charged surface: 386.925	Negative charged surface: 184.297	Volume: 308.125
Hydrophobic surface: 433.797	Hydrophilic surface: 137.425

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.