MMsINC Database Search


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MMsINC code: MMs00235510

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)C1CCCCC1

InChI:

InChI=1/C19H25N3O/c23-19(15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-20-16-8-4-5-9-17(16)21-18/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8082 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -4.01947	SlogP: 3.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0599764	Sterimol/B1: 2.65258	Sterimol/B2: 3.59098	Sterimol/B3: 3.79583
Sterimol/B4: 6.28538	Sterimol/L: 18.1162

Surface and Volume Properties
Accessible surface: 578.558	Positive charged surface: 410.542	Negative charged surface: 168.016	Volume: 316
Hydrophobic surface: 516.083	Hydrophilic surface: 62.475

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.