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MMsINC code: MMs03155547

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

Oc1ccccc1CN1CCC(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H23N3O2/c23-18-6-2-1-5-17(18)14-22-10-7-16(8-11-22)19(24)21-13-15-4-3-9-20-12-15/h1-6,9,12,16,23H,7-8,10-11,13-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9336 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -1.88557	SlogP: 2.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0712906	Sterimol/B1: 2.41562	Sterimol/B2: 2.9683	Sterimol/B3: 4.59053
Sterimol/B4: 7.61299	Sterimol/L: 16.7024

Surface and Volume Properties
Accessible surface: 608.897	Positive charged surface: 442.322	Negative charged surface: 166.575	Volume: 323.625
Hydrophobic surface: 501.955	Hydrophilic surface: 106.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03155548
PUBCHEM-ZINC04682114