MMsINC Database Search


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MMsINC code: MMs00971590

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)Nc1cc(ccc1)C(OCC)=O)cccc2)C

InChI:

InChI=1/C23H21N3O4/c1-4-30-23(29)14-8-7-9-15(12-14)24-21(27)19-13-17-20(25(19)2)16-10-5-6-11-18(16)26(3)22(17)28/h5-13H,4H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.244 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -5.16764	SlogP: 4.0703	Reactive groups: 0

Topological Properties
Globularity: 0.0193816	Sterimol/B1: 2.80539	Sterimol/B2: 3.80088	Sterimol/B3: 4.65016
Sterimol/B4: 5.73941	Sterimol/L: 20.9578

Surface and Volume Properties
Accessible surface: 674.155	Positive charged surface: 417.907	Negative charged surface: 256.248	Volume: 378
Hydrophobic surface: 532.473	Hydrophilic surface: 141.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.