MMsINC Database Search


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MMsINC code: MMs02798355

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

OC1(CCN(CC1)C(=O)c1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3154 kcal/mol

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

Topological Properties
Globularity: 0.124885	Sterimol/B1: 2.60734	Sterimol/B2: 3.13407	Sterimol/B3: 4.53509
Sterimol/B4: 5.67871	Sterimol/L: 15.2697

Surface and Volume Properties
Accessible surface: 506.127	Positive charged surface: 331.555	Negative charged surface: 174.572	Volume: 277.375
Hydrophobic surface: 430.963	Hydrophilic surface: 75.164

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.