MMsINC Database Search


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MMsINC code: MMs01807823

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H19N3O4/c1-28-14-6-7-15-13(11-23-18(15)10-14)8-9-22-19(25)12-24-20(26)16-4-2-3-5-17(16)21(24)27/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9743 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.27695	SlogP: 2.13137	Reactive groups: 0

Topological Properties
Globularity: 0.051134	Sterimol/B1: 2.10138	Sterimol/B2: 3.60178	Sterimol/B3: 4.01875
Sterimol/B4: 8.38941	Sterimol/L: 19.4692

Surface and Volume Properties
Accessible surface: 659.242	Positive charged surface: 416.423	Negative charged surface: 237.971	Volume: 348.25
Hydrophobic surface: 474.18	Hydrophilic surface: 185.062

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