MMsINC Database Search


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MMsINC code: MMs01926733

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1c2c(nc(nc2N2CCCCC2C(O)=O)CC)c2c1cccc2

InChI:

InChI=1/C18H19N3O3/c1-2-14-19-15-11-7-3-4-9-13(11)24-16(15)17(20-14)21-10-6-5-8-12(21)18(22)23/h3-4,7,9,12H,2,5-6,8,10H2,1H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.683 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.73127	SlogP: 3.38187	Reactive groups: 0

Topological Properties
Globularity: 0.0952723	Sterimol/B1: 2.00399	Sterimol/B2: 2.54299	Sterimol/B3: 5.22916
Sterimol/B4: 9.27207	Sterimol/L: 14.3601

Surface and Volume Properties
Accessible surface: 552.987	Positive charged surface: 372.928	Negative charged surface: 174.516	Volume: 305.5
Hydrophobic surface: 429.665	Hydrophilic surface: 123.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.