MMsINC Database Search


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MMsINC code: MMs01880693

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C23H21N3O4/c1-13(23(28)30-3)24-22(27)19-12-17-16-9-4-5-10-18(16)25-21(17)20(26-19)14-7-6-8-15(11-14)29-2/h4-13,25H,1-3H3,(H,24,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.86 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.74331	SlogP: 3.683	Reactive groups: 0

Topological Properties
Globularity: 0.0402458	Sterimol/B1: 2.16038	Sterimol/B2: 3.07687	Sterimol/B3: 4.88223
Sterimol/B4: 10.8637	Sterimol/L: 18.6662

Surface and Volume Properties
Accessible surface: 688.004	Positive charged surface: 437.09	Negative charged surface: 236.04	Volume: 381.375
Hydrophobic surface: 561.371	Hydrophilic surface: 126.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.