MMsINC Database Search


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MMsINC code: MMs00416494

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

OC1(CCN(CC1)C(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c20-16(14-6-10-18-11-7-14)19-12-8-17(21,9-13-19)15-4-2-1-3-5-15/h1-7,10-11,21H,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8248 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.28462	SlogP: 2.5169	Reactive groups: 0

Topological Properties
Globularity: 0.133604	Sterimol/B1: 2.61134	Sterimol/B2: 4.04892	Sterimol/B3: 4.13624
Sterimol/B4: 5.57591	Sterimol/L: 14.9864

Surface and Volume Properties
Accessible surface: 505.159	Positive charged surface: 336.262	Negative charged surface: 168.897	Volume: 278.375
Hydrophobic surface: 431.792	Hydrophilic surface: 73.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.