MMsINC Database Search


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MMsINC code: MMs03532403

Type: Neutral
Formula: C₂₂H₂₃N₃O₅

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2ccncc2)=C(O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C22H23N3O5/c26-17-3-1-2-16(14-17)19-18(20(27)15-4-6-23-7-5-15)21(28)22(29)25(19)9-8-24-10-12-30-13-11-24/h1-7,14,19,26,28H,8-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.65 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -2.43188	SlogP: 1.7932	Reactive groups: 1

Topological Properties
Globularity: 0.170402	Sterimol/B1: 2.44275	Sterimol/B2: 3.93599	Sterimol/B3: 7.00443
Sterimol/B4: 7.35689	Sterimol/L: 17.1369

Surface and Volume Properties
Accessible surface: 645.516	Positive charged surface: 465.741	Negative charged surface: 179.775	Volume: 379.125
Hydrophobic surface: 456.504	Hydrophilic surface: 189.012

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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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