MMsINC Database Search


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MMsINC code: MMs00447461

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O(C(=O)C(NC(=O)N1CCN(CC1)c1ccccc1)C(C)C)C

InChI:

InChI=1/C17H25N3O3/c1-13(2)15(16(21)23-3)18-17(22)20-11-9-19(10-12-20)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.877 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.50785	SlogP: 1.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0837252	Sterimol/B1: 2.8498	Sterimol/B2: 2.95856	Sterimol/B3: 5.51231
Sterimol/B4: 5.53279	Sterimol/L: 18.0063

Surface and Volume Properties
Accessible surface: 581.209	Positive charged surface: 425.049	Negative charged surface: 156.161	Volume: 315.875
Hydrophobic surface: 478.004	Hydrophilic surface: 103.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.