MMsINC Database Search


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MMsINC code: MMs01701391

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H20N2O5/c1-3-28-21(27)15-4-8-16(9-5-15)22-18-12-19(25)23(20(18)26)17-10-6-14(7-11-17)13(2)24/h4-11,18,22H,3,12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.545 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.51106	SlogP: 2.8099	Reactive groups: 0

Topological Properties
Globularity: 0.0608059	Sterimol/B1: 2.42778	Sterimol/B2: 2.97029	Sterimol/B3: 4.82258
Sterimol/B4: 8.07731	Sterimol/L: 20.3344

Surface and Volume Properties
Accessible surface: 669.288	Positive charged surface: 389.911	Negative charged surface: 279.377	Volume: 356.5
Hydrophobic surface: 485.141	Hydrophilic surface: 184.147

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.