MMsINC Database Search


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MMsINC code: MMs02799336

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)CCC)c(c1)C

InChI:

InChI=1/C18H21N3O3/c1-4-5-17(22)20-15-11-19-16(10-12(15)2)21-18(23)13-6-8-14(24-3)9-7-13/h6-11H,4-5H2,1-3H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7811 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.54528	SlogP: 3.38952	Reactive groups: 0

Topological Properties
Globularity: 0.00872998	Sterimol/B1: 2.66291	Sterimol/B2: 2.83517	Sterimol/B3: 3.07665
Sterimol/B4: 6.99817	Sterimol/L: 21.2184

Surface and Volume Properties
Accessible surface: 616.079	Positive charged surface: 433.016	Negative charged surface: 183.063	Volume: 319.5
Hydrophobic surface: 491.883	Hydrophilic surface: 124.196

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.