MMsINC Database Search


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MMsINC code: MMs00842597

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C(C)C)C(c2c1cccc2)C(=O)NC1CCCC1

InChI:

InChI=1/C17H22N2O2/c1-11(2)19-15(16(20)18-12-7-3-4-8-12)13-9-5-6-10-14(13)17(19)21/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.715 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.33033	SlogP: 2.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0860957	Sterimol/B1: 2.49523	Sterimol/B2: 2.78209	Sterimol/B3: 4.34216
Sterimol/B4: 8.87043	Sterimol/L: 13.2838

Surface and Volume Properties
Accessible surface: 531.518	Positive charged surface: 358.16	Negative charged surface: 173.357	Volume: 292.75
Hydrophobic surface: 446.26	Hydrophilic surface: 85.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.