MMsINC Database Search


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MMsINC code: MMs00498026

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C

InChI:

InChI=1/C17H20N2O2/c1-11-6-7-14-13(10-11)12-4-3-5-15-16(12)18(14)8-9-19(15)17(20)21-2/h6-7,10,15H,3-5,8-9H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7324 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.04884	SlogP: 3.77099	Reactive groups: 0

Topological Properties
Globularity: 0.0665334	Sterimol/B1: 2.96062	Sterimol/B2: 4.28583	Sterimol/B3: 4.4292
Sterimol/B4: 5.57728	Sterimol/L: 15.4537

Surface and Volume Properties
Accessible surface: 513.353	Positive charged surface: 391.228	Negative charged surface: 115.936	Volume: 279
Hydrophobic surface: 483.908	Hydrophilic surface: 29.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.