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MMsINC code: MMs03220547

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)CCN1CCN(CC1)C

InChI:

InChI=1/C15H23N3O/c1-17-9-11-18(12-10-17)8-7-15(19)16-13-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9747 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -1.35755	SlogP: 1.2067	Reactive groups: 0

Topological Properties
Globularity: 0.0445885	Sterimol/B1: 2.64318	Sterimol/B2: 3.54776	Sterimol/B3: 3.76275
Sterimol/B4: 5.04795	Sterimol/L: 18.0396

Surface and Volume Properties
Accessible surface: 546.476	Positive charged surface: 428.356	Negative charged surface: 118.12	Volume: 276.875
Hydrophobic surface: 490.627	Hydrophilic surface: 55.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03220548
PUBCHEM-ZINC05175938