MMsINC Database Search


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MMsINC code: MMs03011898

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccccc1C(=O)NCCC(=O)N(Cc1cccnc1)C

InChI:

InChI=1/C18H21N3O3/c1-21(13-14-6-5-10-19-12-14)17(22)9-11-20-18(23)15-7-3-4-8-16(15)24-2/h3-8,10,12H,9,11,13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6429 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.03965	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0486115	Sterimol/B1: 2.30047	Sterimol/B2: 3.2444	Sterimol/B3: 4.62662
Sterimol/B4: 7.23616	Sterimol/L: 17.3338

Surface and Volume Properties
Accessible surface: 613.032	Positive charged surface: 451.903	Negative charged surface: 161.129	Volume: 321.25
Hydrophobic surface: 524.195	Hydrophilic surface: 88.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.