MMsINC Database Search


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MMsINC code: MMs00803745

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H23N3O5/c1-3-27-19(26)21-10-8-20(9-11-21)16-12-17(24)22(18(16)25)15-6-4-14(5-7-15)13(2)23/h4-7,16H,3,8-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8707 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -2.72866	SlogP: 1.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0937829	Sterimol/B1: 2.33787	Sterimol/B2: 3.66887	Sterimol/B3: 4.37102
Sterimol/B4: 9.50214	Sterimol/L: 17.1105

Surface and Volume Properties
Accessible surface: 632.91	Positive charged surface: 420.904	Negative charged surface: 212.006	Volume: 348.625
Hydrophobic surface: 469.813	Hydrophilic surface: 163.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.