MMsINC Database Search


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MMsINC code: MMs02629487

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(NCc1ncccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C19H22N2O/c22-19(21-14-18-8-4-5-13-20-18)17-11-9-16(10-12-17)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.412 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.14167	SlogP: 4.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0572668	Sterimol/B1: 2.6113	Sterimol/B2: 2.99228	Sterimol/B3: 4.80658
Sterimol/B4: 6.56328	Sterimol/L: 17.0396

Surface and Volume Properties
Accessible surface: 585.709	Positive charged surface: 398.524	Negative charged surface: 187.184	Volume: 306
Hydrophobic surface: 523.786	Hydrophilic surface: 61.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.