MMsINC Database Search


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MMsINC code: MMs03502180

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(C)c1cc(OC)ccc1NC1CCN(CC1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H23N3O5/c1-27-17-6-7-18(19(13-17)28-2)21-15-8-10-22(11-9-15)20(24)14-4-3-5-16(12-14)23(25)26/h3-7,12-13,15,21H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.6 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.45919	SlogP: 3.3287	Reactive groups: 0

Topological Properties
Globularity: 0.114136	Sterimol/B1: 2.02838	Sterimol/B2: 4.85856	Sterimol/B3: 4.88213
Sterimol/B4: 8.46251	Sterimol/L: 17.7621

Surface and Volume Properties
Accessible surface: 659.587	Positive charged surface: 436.798	Negative charged surface: 222.79	Volume: 358.75
Hydrophobic surface: 517.785	Hydrophilic surface: 141.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.