MMsINC Database Search


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MMsINC code: MMs01681566

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

OC1CCC(NC(=O)Cc2c(c3c(nc2C)cccc3)C)CC1

InChI:

InChI=1/C19H24N2O2/c1-12-16-5-3-4-6-18(16)20-13(2)17(12)11-19(23)21-14-7-9-15(22)10-8-14/h3-6,14-15,22H,7-11H2,1-2H3,(H,21,23)/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6582 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.72171	SlogP: 2.81381	Reactive groups: 0

Topological Properties
Globularity: 0.0872669	Sterimol/B1: 2.11225	Sterimol/B2: 3.02942	Sterimol/B3: 4.43667
Sterimol/B4: 7.25303	Sterimol/L: 17.1549

Surface and Volume Properties
Accessible surface: 571.933	Positive charged surface: 386.101	Negative charged surface: 180.521	Volume: 316.25
Hydrophobic surface: 474.756	Hydrophilic surface: 97.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.