MMsINC Database Search


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MMsINC code: MMs01808780

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-14(9-13-15(20)17-7-6-16-13)18-8-5-11-3-1-2-4-12(11)10-18/h1-4,13,16H,5-10H2,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7402 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -1.57916	SlogP: 0.31577	Reactive groups: 0

Topological Properties
Globularity: 0.101872	Sterimol/B1: 2.34782	Sterimol/B2: 3.55768	Sterimol/B3: 4.9154
Sterimol/B4: 5.29114	Sterimol/L: 15.0224

Surface and Volume Properties
Accessible surface: 506.981	Positive charged surface: 364.555	Negative charged surface: 142.426	Volume: 264.625
Hydrophobic surface: 394.359	Hydrophilic surface: 112.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.