MMsINC Database Search


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MMsINC code: MMs00924461

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(CCNC(=O)Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C14H18N2O2/c1-16-10-11(9-14(17)15-7-8-18-2)12-5-3-4-6-13(12)16/h3-6,10H,7-9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.048 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.91903	SlogP: 1.84257	Reactive groups: 0

Topological Properties
Globularity: 0.048922	Sterimol/B1: 2.3705	Sterimol/B2: 3.0667	Sterimol/B3: 3.37178
Sterimol/B4: 7.55001	Sterimol/L: 15.386

Surface and Volume Properties
Accessible surface: 514.712	Positive charged surface: 392.143	Negative charged surface: 119.204	Volume: 252.25
Hydrophobic surface: 453.178	Hydrophilic surface: 61.534

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.