MMsINC Database Search


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MMsINC code: MMs02090630

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCNC(=O)C)CC

InChI:

InChI=1/C20H23N3O5/c1-4-28-20(27)15-12(2)23-17(16(15)14-8-6-5-7-9-14)18(25)19(26)22-11-10-21-13(3)24/h5-9,23H,4,10-11H2,1-3H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8595 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.08714	SlogP: 1.60182	Reactive groups: 0

Topological Properties
Globularity: 0.0375355	Sterimol/B1: 2.10521	Sterimol/B2: 4.78622	Sterimol/B3: 5.2529
Sterimol/B4: 7.6336	Sterimol/L: 21.213

Surface and Volume Properties
Accessible surface: 690.512	Positive charged surface: 445.394	Negative charged surface: 245.118	Volume: 367.125
Hydrophobic surface: 491.235	Hydrophilic surface: 199.277

Pharmacophoric Properties
Hydrogen bond donors: 3	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.