MMsINC Database Search


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MMsINC code: MMs02011365

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1c2c(OCC1CNC(=O)C(=O)c1c3c(n(C)c1C)cccc3)cccc2

InChI:

InChI=1/C21H20N2O4/c1-13-19(15-7-3-4-8-16(15)23(13)2)20(24)21(25)22-11-14-12-26-17-9-5-6-10-18(17)27-14/h3-10,14H,11-12H2,1-2H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.462 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.4036	SlogP: 2.98482	Reactive groups: 0

Topological Properties
Globularity: 0.0455672	Sterimol/B1: 2.09547	Sterimol/B2: 2.7029	Sterimol/B3: 4.92738
Sterimol/B4: 8.36439	Sterimol/L: 18.6978

Surface and Volume Properties
Accessible surface: 639.504	Positive charged surface: 397.1	Negative charged surface: 238.469	Volume: 344.125
Hydrophobic surface: 552.38	Hydrophilic surface: 87.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.