MMsINC Database Search


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MMsINC code: MMs02818966

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

OC(CC1CCN(CC1)C(=O)C)Cc1c2c(ncc1)cccc2

InChI:

InChI=1/C19H24N2O2/c1-14(22)21-10-7-15(8-11-21)12-17(23)13-16-6-9-20-19-5-3-2-4-18(16)19/h2-6,9,15,17,23H,7-8,10-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.45 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -2.71033	SlogP: 2.78677	Reactive groups: 0

Topological Properties
Globularity: 0.0690122	Sterimol/B1: 3.07259	Sterimol/B2: 3.10019	Sterimol/B3: 3.78468
Sterimol/B4: 6.79342	Sterimol/L: 15.6018

Surface and Volume Properties
Accessible surface: 564.485	Positive charged surface: 387.158	Negative charged surface: 173.359	Volume: 316.25
Hydrophobic surface: 470.868	Hydrophilic surface: 93.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.