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MMsINC code: MMs03680493

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(CC)c1cc(ccc1O)CNCc1ncccc1

InChI:

InChI=1/C15H18N2O2/c1-2-19-15-9-12(6-7-14(15)18)10-16-11-13-5-3-4-8-17-13/h3-9,16,18H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6412 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -1.8037	SlogP: 3.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0812791	Sterimol/B1: 2.42841	Sterimol/B2: 3.40424	Sterimol/B3: 3.787
Sterimol/B4: 7.87985	Sterimol/L: 15.0542

Surface and Volume Properties
Accessible surface: 538.134	Positive charged surface: 382.641	Negative charged surface: 155.493	Volume: 261.625
Hydrophobic surface: 422.689	Hydrophilic surface: 115.445

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

MMs03680494
PUBCHEM-ZINC06350512