MMsINC Database Search


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MMsINC code: MMs03785404

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C18H23N3O2/c22-16(15-23-17-6-2-1-3-7-17)14-20-10-12-21(13-11-20)18-8-4-5-9-19-18/h1-9,16,22H,10-15H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.657 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.05432	SlogP: 1.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0315051	Sterimol/B1: 2.80951	Sterimol/B2: 3.62127	Sterimol/B3: 3.96189
Sterimol/B4: 4.58749	Sterimol/L: 20.3328

Surface and Volume Properties
Accessible surface: 603.161	Positive charged surface: 425.958	Negative charged surface: 177.204	Volume: 317.625
Hydrophobic surface: 529.934	Hydrophilic surface: 73.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03785405
PUBCHEM-ZINC06529951