MMsINC Database Search


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MMsINC code: MMs00517035

Type: Neutral
Formula: C₂₀H₂₁N₃O₇

SMILES:

O1CCN(CC1)C(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2OC)cc1

InChI:

InChI=1/C20H21N3O7/c1-28-18-7-4-15(23(26)27)12-17(18)20(25)21-14-2-5-16(6-3-14)30-13-19(24)22-8-10-29-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.242 kcal/mol

Physical Properties
Molecular Weight: 415.402 g/mol	logS: -4.60392	SlogP: 2.0933	Reactive groups: 0

Topological Properties
Globularity: 0.0139844	Sterimol/B1: 2.51812	Sterimol/B2: 2.85909	Sterimol/B3: 3.61745
Sterimol/B4: 8.91823	Sterimol/L: 20.9499

Surface and Volume Properties
Accessible surface: 686.679	Positive charged surface: 444.012	Negative charged surface: 242.666	Volume: 367.125
Hydrophobic surface: 512.874	Hydrophilic surface: 173.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.