MMsINC Database Search


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MMsINC code: MMs00395023

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC1CCN(CC1)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-3-19(4-2)17(22)20-12-10-15(11-13-20)18-16(21)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.983 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.53962	SlogP: 2.3426	Reactive groups: 0

Topological Properties
Globularity: 0.063048	Sterimol/B1: 3.32766	Sterimol/B2: 3.8183	Sterimol/B3: 4.12735
Sterimol/B4: 5.41479	Sterimol/L: 18.1354

Surface and Volume Properties
Accessible surface: 568.239	Positive charged surface: 385.089	Negative charged surface: 183.15	Volume: 311.25
Hydrophobic surface: 465.535	Hydrophilic surface: 102.704

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.