MMsINC Database Search


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MMsINC code: MMs00775533

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H21N3O4/c1-2-14-3-6-16(7-4-14)20-19(23)15-5-8-17(18(13-15)22(24)25)21-9-11-26-12-10-21/h3-8,13H,2,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.152 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.35313	SlogP: 3.24607	Reactive groups: 0

Topological Properties
Globularity: 0.0346757	Sterimol/B1: 2.79892	Sterimol/B2: 4.35849	Sterimol/B3: 4.44529
Sterimol/B4: 5.11597	Sterimol/L: 19.3872

Surface and Volume Properties
Accessible surface: 608.138	Positive charged surface: 387.348	Negative charged surface: 220.79	Volume: 331.125
Hydrophobic surface: 459.427	Hydrophilic surface: 148.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.