MMsINC Database Search


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MMsINC code: MMs02429547

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)CCN=C2CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H20N2O4/c1-26-18-11-13-7-9-22-17(16(13)12-19(18)27-2)8-10-23-20(24)14-5-3-4-6-15(14)21(23)25/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.959 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.2953	SlogP: 2.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0553655	Sterimol/B1: 3.5588	Sterimol/B2: 4.62883	Sterimol/B3: 5.20191
Sterimol/B4: 6.72494	Sterimol/L: 18.4614

Surface and Volume Properties
Accessible surface: 631.987	Positive charged surface: 450.326	Negative charged surface: 181.661	Volume: 343.75
Hydrophobic surface: 528.323	Hydrophilic surface: 103.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.