MMsINC Database Search


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MMsINC code: MMs03946913

Type: Neutral
Formula: C₂₁H₂₃N₄O₄+

SMILES:

O(C)c1ccc(N(C(C)c2ccccc2)C(=O)Cn2c([nH+]cc2[N+](=O)[O-])C)cc
1

InChI:

InChI=1/C21H22N4O4/c1-15(17-7-5-4-6-8-17)24(18-9-11-19(29-3)12-10-18)21(26)14-23-16(2)22-13-20(23)25(27)28/h4-13,15H,14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.445 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -4.98843	SlogP: 3.68372	Reactive groups: 0

Topological Properties
Globularity: 0.31574	Sterimol/B1: 2.55667	Sterimol/B2: 3.77112	Sterimol/B3: 6.70041
Sterimol/B4: 9.13623	Sterimol/L: 14.7034

Surface and Volume Properties
Accessible surface: 619.328	Positive charged surface: 410.199	Negative charged surface: 209.129	Volume: 370.125
Hydrophobic surface: 469.157	Hydrophilic surface: 150.171

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