MMsINC Database Search


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MMsINC code: MMs01243176

Type: Neutral
Formula: C₂₄H₃₄N₄O₃+2

SMILES:

O(CC)c1ccc(cc1)Cc1[nH+]c2cc([N+](=O)[O-])ccc2n1CC[N+](CC)(CC
)CC

InChI:

InChI=1/C24H33N4O3/c1-5-28(6-2,7-3)16-15-26-23-14-11-20(27(29)30)18-22(23)25-24(26)17-19-9-12-21(13-10-19)31-8-4/h9-14,18H,5-8,15-17H2,1-4H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.895 kcal/mol

Physical Properties
Molecular Weight: 426.561 g/mol	logS: -5.22591	SlogP: 4.49597	Reactive groups: 0

Topological Properties
Globularity: 0.14196	Sterimol/B1: 2.54979	Sterimol/B2: 4.50214	Sterimol/B3: 6.0583
Sterimol/B4: 10.2647	Sterimol/L: 18.4128

Surface and Volume Properties
Accessible surface: 713.459	Positive charged surface: 469.776	Negative charged surface: 243.682	Volume: 437.25
Hydrophobic surface: 501.297	Hydrophilic surface: 212.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01243177
ENAMINE-ZINC01657338