MMsINC Database Search


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MMsINC code: MMs02310961

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(C(CCc1ncccc1)C)C(CCc1ncccc1)C

InChI:

InChI=1/C19H24N2O/c1-15(9-11-17-7-3-5-13-20-17)19(22)16(2)10-12-18-8-4-6-14-21-18/h3-8,13-16H,9-12H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5795 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -1.94111	SlogP: 3.88324	Reactive groups: 0

Topological Properties
Globularity: 0.0459006	Sterimol/B1: 2.28453	Sterimol/B2: 3.8246	Sterimol/B3: 3.85594
Sterimol/B4: 7.87981	Sterimol/L: 18.3278

Surface and Volume Properties
Accessible surface: 599.983	Positive charged surface: 404.087	Negative charged surface: 195.896	Volume: 318.25
Hydrophobic surface: 526.797	Hydrophilic surface: 73.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.