MMsINC Database Search


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MMsINC code: MMs01312093

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCNC(=O)c1c2CCCCc2nc2c1cccc2)C

InChI:

InChI=1/C17H20N2O2/c1-21-11-10-18-17(20)16-12-6-2-4-8-14(12)19-15-9-5-3-7-13(15)16/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.616 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.351	SlogP: 2.48974	Reactive groups: 0

Topological Properties
Globularity: 0.12579	Sterimol/B1: 2.24115	Sterimol/B2: 5.1634	Sterimol/B3: 5.82521
Sterimol/B4: 7.12442	Sterimol/L: 13.8916

Surface and Volume Properties
Accessible surface: 541.505	Positive charged surface: 397.134	Negative charged surface: 139.788	Volume: 284.875
Hydrophobic surface: 484.515	Hydrophilic surface: 56.99

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.