MMsINC Database Search


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MMsINC code: MMs01374553

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O3/c1-5-19(6-2)14(21)11-20-15(22)17(4,18-16(20)23)13-9-7-12(3)8-10-13/h7-10H,5-6,11H2,1-4H3,(H,18,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8713 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.32452	SlogP: 1.94192	Reactive groups: 0

Topological Properties
Globularity: 0.0996123	Sterimol/B1: 2.54542	Sterimol/B2: 3.57127	Sterimol/B3: 4.90938
Sterimol/B4: 6.87724	Sterimol/L: 16.3387

Surface and Volume Properties
Accessible surface: 568.77	Positive charged surface: 362.383	Negative charged surface: 206.387	Volume: 314.25
Hydrophobic surface: 408.453	Hydrophilic surface: 160.317

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.