MMsINC Database Search


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MMsINC code: MMs01051322

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)NCCC=1CCCCC=1)C

InChI:

InChI=1/C19H24N2O2/c1-14(18(22)20-12-11-15-7-3-2-4-8-15)21-13-16-9-5-6-10-17(16)19(21)23/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2559 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.01455	SlogP: 3.304	Reactive groups: 0

Topological Properties
Globularity: 0.0658314	Sterimol/B1: 2.13543	Sterimol/B2: 2.31796	Sterimol/B3: 5.02173
Sterimol/B4: 6.79783	Sterimol/L: 18.4697

Surface and Volume Properties
Accessible surface: 597.452	Positive charged surface: 411.167	Negative charged surface: 186.285	Volume: 318.875
Hydrophobic surface: 501.721	Hydrophilic surface: 95.731

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