MMsINC Database Search


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MMsINC code: MMs01539724

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C17H22N2O2/c1-12-3-5-14(6-4-12)11-19-15(20)17(18-16(19)21)9-7-13(2)8-10-17/h3-6,13H,7-11H2,1-2H3,(H,18,21)/t13-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3249 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.26267	SlogP: 3.26212	Reactive groups: 0

Topological Properties
Globularity: 0.108623	Sterimol/B1: 2.70878	Sterimol/B2: 3.15266	Sterimol/B3: 4.61419
Sterimol/B4: 6.81532	Sterimol/L: 14.9027

Surface and Volume Properties
Accessible surface: 519.876	Positive charged surface: 352.021	Negative charged surface: 167.856	Volume: 287.5
Hydrophobic surface: 420.374	Hydrophilic surface: 99.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.