MMsINC Database Search


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MMsINC code: MMs03606819

Type: Neutral
Formula: C₂₄H₁₈N₃O₃+

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)-c3[nH]c4[n+](c3)ccc(c4)C)C1=O)ccc
c2

InChI:

InChI=1/C24H17N3O3/c1-15-9-10-27-14-20(26-22(27)11-15)16-6-4-7-18(12-16)25-23(28)19-13-17-5-2-3-8-21(17)30-24(19)29/h2-14H,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.598 kcal/mol

Physical Properties
Molecular Weight: 396.426 g/mol	logS: -7.84414	SlogP: 3.66992	Reactive groups: 0

Topological Properties
Globularity: 0.0136787	Sterimol/B1: 2.94775	Sterimol/B2: 3.08508	Sterimol/B3: 3.12497
Sterimol/B4: 8.82443	Sterimol/L: 20.6532

Surface and Volume Properties
Accessible surface: 671.115	Positive charged surface: 402.496	Negative charged surface: 268.619	Volume: 369.875
Hydrophobic surface: 512.815	Hydrophilic surface: 158.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.