MMsINC Database Search


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MMsINC code: MMs00341019

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ncccc1)c1ccccc1C

InChI:

InChI=1/C18H21N3O3/c1-14-7-2-3-9-16(14)24-13-17(22)20-11-6-12-21-18(23)15-8-4-5-10-19-15/h2-5,7-10H,6,11-13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2953 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.80532	SlogP: 1.70512	Reactive groups: 0

Topological Properties
Globularity: 0.00511009	Sterimol/B1: 1.969	Sterimol/B2: 2.37705	Sterimol/B3: 2.51212
Sterimol/B4: 6.84053	Sterimol/L: 21.8162

Surface and Volume Properties
Accessible surface: 644.101	Positive charged surface: 431.124	Negative charged surface: 212.977	Volume: 323.25
Hydrophobic surface: 526.126	Hydrophilic surface: 117.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.