MMsINC Database Search


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MMsINC code: MMs01644630

Type: Neutral
Formula: C₂₂H₂₅N₃O₅

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H25N3O5/c26-22(17-3-9-20(10-4-17)30-16-21-2-1-15-29-21)24-13-11-23(12-14-24)18-5-7-19(8-6-18)25(27)28/h3-10,21H,1-2,11-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.325 kcal/mol

Physical Properties
Molecular Weight: 411.458 g/mol	logS: -4.83124	SlogP: 3.115	Reactive groups: 0

Topological Properties
Globularity: 0.0457865	Sterimol/B1: 2.68637	Sterimol/B2: 3.29814	Sterimol/B3: 5.07531
Sterimol/B4: 8.87572	Sterimol/L: 20.3203

Surface and Volume Properties
Accessible surface: 698.375	Positive charged surface: 441.979	Negative charged surface: 256.396	Volume: 383
Hydrophobic surface: 552.342	Hydrophilic surface: 146.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.