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MMsINC code: MMs01172214

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)C1NCCC1

InChI:

InChI=1/C20H24N2O/c23-20(19-12-7-14-21-19)22-15-13-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9275 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.75603	SlogP: 3.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0894793	Sterimol/B1: 2.12949	Sterimol/B2: 3.47838	Sterimol/B3: 4.36469
Sterimol/B4: 9.09111	Sterimol/L: 16.2622

Surface and Volume Properties
Accessible surface: 608.651	Positive charged surface: 405.847	Negative charged surface: 202.804	Volume: 325.375
Hydrophobic surface: 535.16	Hydrophilic surface: 73.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01172215
COMGENEX-ZINC04977794