MMsINC Database Search


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MMsINC code: MMs03578350

Type: Neutral
Formula: C₁₉H₂₁N₃O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H21N3O7/c1-27-15-10-13(11-16(28-2)17(15)29-3)19(24)21-8-7-20-18(23)12-5-4-6-14(9-12)22(25)26/h4-6,9-11H,7-8H2,1-3H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.455 kcal/mol

Physical Properties
Molecular Weight: 403.391 g/mol	logS: -4.41285	SlogP: 1.7804	Reactive groups: 0

Topological Properties
Globularity: 0.00889575	Sterimol/B1: 2.03866	Sterimol/B2: 2.54571	Sterimol/B3: 3.11916
Sterimol/B4: 9.17961	Sterimol/L: 22.0315

Surface and Volume Properties
Accessible surface: 697.726	Positive charged surface: 463.83	Negative charged surface: 233.896	Volume: 361.5
Hydrophobic surface: 511.188	Hydrophilic surface: 186.538

Pharmacophoric Properties
Hydrogen bond donors: 2	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.