MMsINC Database Search


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MMsINC code: MMs01075438

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1CCN(CC1)CC(=O)c1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C15H18N2O2/c1-11-2-3-12-13(9-16-14(12)8-11)15(18)10-17-4-6-19-7-5-17/h2-3,8-9,16H,4-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4035 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.64298	SlogP: 1.99122	Reactive groups: 0

Topological Properties
Globularity: 0.0300029	Sterimol/B1: 3.0114	Sterimol/B2: 3.16382	Sterimol/B3: 3.34719
Sterimol/B4: 5.30789	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 496.718	Positive charged surface: 349.105	Negative charged surface: 142.6	Volume: 254.5
Hydrophobic surface: 414.082	Hydrophilic surface: 82.636

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.