MMsINC Database Search


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MMsINC code: MMs00467044

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(OC)=O)C)C1=O)C

InChI:

InChI=1/C19H21N3O5/c1-10(16(23)27-4)22-17(24)19(2)15-12(7-8-21(19)18(22)25)13-9-11(26-3)5-6-14(13)20-15/h5-6,9-10,20H,7-8H2,1-4H3/t10-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4738 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.43606	SlogP: 2.08497	Reactive groups: 0

Topological Properties
Globularity: 0.10017	Sterimol/B1: 1.969	Sterimol/B2: 2.59438	Sterimol/B3: 5.96592
Sterimol/B4: 6.81517	Sterimol/L: 19.3555

Surface and Volume Properties
Accessible surface: 604.11	Positive charged surface: 430.062	Negative charged surface: 168.75	Volume: 337.75
Hydrophobic surface: 468.088	Hydrophilic surface: 136.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.