MMsINC Database Search


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MMsINC code: MMs03162536

Type: Neutral
Formula: C₂₀H₂₁N₄O₄+

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c([n+](c1)CC(=O)c1cc([N+](=O)[O-])ccc1
)N

InChI:

InChI=1/C20H20N4O4/c1-3-28-17-9-7-14(8-10-17)18-12-23(20(21)22(18)2)13-19(25)15-5-4-6-16(11-15)24(26)27/h4-12,21H,3,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4509 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -5.7376	SlogP: 3.3772	Reactive groups: 0

Topological Properties
Globularity: 0.0540093	Sterimol/B1: 2.40175	Sterimol/B2: 4.14757	Sterimol/B3: 4.82618
Sterimol/B4: 7.7667	Sterimol/L: 20.6888

Surface and Volume Properties
Accessible surface: 660.369	Positive charged surface: 403.21	Negative charged surface: 257.159	Volume: 356.375
Hydrophobic surface: 426.537	Hydrophilic surface: 233.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.