MMsINC Database Search


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MMsINC code: MMs01931280

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(CCCNC(=O)CCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C14H19N3O2/c1-19-10-4-9-15-14(18)8-7-13-16-11-5-2-3-6-12(11)17-13/h2-3,5-6H,4,7-10H2,1H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1415 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.07033	SlogP: 1.64817	Reactive groups: 0

Topological Properties
Globularity: 0.0204384	Sterimol/B1: 2.5106	Sterimol/B2: 3.53194	Sterimol/B3: 3.64616
Sterimol/B4: 4.17206	Sterimol/L: 19.8925

Surface and Volume Properties
Accessible surface: 553.305	Positive charged surface: 418.338	Negative charged surface: 134.967	Volume: 265.25
Hydrophobic surface: 452.627	Hydrophilic surface: 100.678

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.