MMsINC Database Search


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MMsINC code: MMs03428021

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O(C(=O)N\N=C(/C)\c1cc(NC(=O)C2CCCCC2)ccc1)C

InChI:

InChI=1/C17H23N3O3/c1-12(19-20-17(22)23-2)14-9-6-10-15(11-14)18-16(21)13-7-4-3-5-8-13/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,18,21)(H,20,22)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3506 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.20984	SlogP: 3.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0730605	Sterimol/B1: 2.1348	Sterimol/B2: 2.28848	Sterimol/B3: 6.03557
Sterimol/B4: 6.77329	Sterimol/L: 18.3538

Surface and Volume Properties
Accessible surface: 603.401	Positive charged surface: 429.35	Negative charged surface: 174.05	Volume: 313.375
Hydrophobic surface: 492.328	Hydrophilic surface: 111.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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.