MMsINC Database Search


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MMsINC code: MMs03821224

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cccnc1NC(=O)C1CCC1

InChI:

InChI=1/C17H18N2O2/c20-17(14-8-4-9-14)19-16-15(10-5-11-18-16)21-12-13-6-2-1-3-7-13/h1-3,5-7,10-11,14H,4,8-9,12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9259 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.28245	SlogP: 3.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0797195	Sterimol/B1: 2.38602	Sterimol/B2: 3.59564	Sterimol/B3: 3.69938
Sterimol/B4: 9.07811	Sterimol/L: 14.1485

Surface and Volume Properties
Accessible surface: 556.18	Positive charged surface: 241.201	Negative charged surface: 145.73	Volume: 280.75
Hydrophobic surface: 506.107	Hydrophilic surface: 50.073

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.