MMsINC Database Search


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MMsINC code: MMs00753677

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ncccc1)c1cc2CCCc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3128 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.63153	SlogP: 2.53184	Reactive groups: 0

Topological Properties
Globularity: 0.027777	Sterimol/B1: 2.40811	Sterimol/B2: 3.59675	Sterimol/B3: 4.59383
Sterimol/B4: 4.78188	Sterimol/L: 18.9761

Surface and Volume Properties
Accessible surface: 570.617	Positive charged surface: 386.185	Negative charged surface: 184.432	Volume: 280.75
Hydrophobic surface: 489.957	Hydrophilic surface: 80.66

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.