MMsINC Database Search


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MMsINC code: MMs03151983

Type: Neutral
Formula: C₁₆H₂₁N₃O₇

SMILES:

O(C)c1cc(C(=O)N2CCN(CC2)C(OCC)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H21N3O7/c1-4-26-16(21)18-7-5-17(6-8-18)15(20)11-9-13(24-2)14(25-3)10-12(11)19(22)23/h9-10H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6719 kcal/mol

Physical Properties
Molecular Weight: 367.358 g/mol	logS: -2.93546	SlogP: 1.5263	Reactive groups: 0

Topological Properties
Globularity: 0.143199	Sterimol/B1: 2.8571	Sterimol/B2: 2.86465	Sterimol/B3: 5.96753
Sterimol/B4: 7.48223	Sterimol/L: 16.582

Surface and Volume Properties
Accessible surface: 612.079	Positive charged surface: 452.814	Negative charged surface: 159.265	Volume: 322.875
Hydrophobic surface: 447.693	Hydrophilic surface: 164.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.