MMsINC Database Search


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MMsINC code: MMs00318731

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O1CCCC1CNC(=O)c1ccc(nc1)N1CCC(CC1)C

InChI:

InChI=1/C17H25N3O2/c1-13-6-8-20(9-7-13)16-5-4-14(11-18-16)17(21)19-12-15-3-2-10-22-15/h4-5,11,13,15H,2-3,6-10,12H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1649 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.47593	SlogP: 2.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0285938	Sterimol/B1: 3.1336	Sterimol/B2: 3.14177	Sterimol/B3: 3.373
Sterimol/B4: 6.0185	Sterimol/L: 19.0108

Surface and Volume Properties
Accessible surface: 588.424	Positive charged surface: 465.523	Negative charged surface: 122.901	Volume: 311.625
Hydrophobic surface: 494.339	Hydrophilic surface: 94.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.