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MMsINC code: MMs03532812

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C19H25N3O2/c23-18(16-24-19-4-2-1-3-5-19)15-22-12-10-21(11-13-22)14-17-6-8-20-9-7-17/h1-9,18,23H,10-16H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.148 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -1.6871	SlogP: 1.9055	Reactive groups: 0

Topological Properties
Globularity: 0.0424994	Sterimol/B1: 3.30222	Sterimol/B2: 3.41911	Sterimol/B3: 4.17684
Sterimol/B4: 4.51475	Sterimol/L: 20.1305

Surface and Volume Properties
Accessible surface: 630.189	Positive charged surface: 470.703	Negative charged surface: 159.487	Volume: 335.75
Hydrophobic surface: 558.117	Hydrophilic surface: 72.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs03532813
PUBCHEM-ZINC06080149