MMsINC Database Search


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MMsINC code: MMs00671201

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)C(OCC)=O)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0045 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -4.99113	SlogP: 3.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0437601	Sterimol/B1: 2.50964	Sterimol/B2: 4.74147	Sterimol/B3: 5.55559
Sterimol/B4: 6.50774	Sterimol/L: 19.1174

Surface and Volume Properties
Accessible surface: 664.984	Positive charged surface: 449.776	Negative charged surface: 215.209	Volume: 380.5
Hydrophobic surface: 530.805	Hydrophilic surface: 134.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.